0s autopkgtest [16:22:13]: starting date and time: 2024-11-14 16:22:13+0000 0s autopkgtest [16:22:13]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [16:22:13]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.zie8pjm8/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:1.26.4+ds-11ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-arm64-34.secgroup --name adt-plucky-arm64-pycifrw-20241114-162213-juju-7f2275-prod-proposed-migration-environment-15-436ce49b-577c-4b97-89b0-28fc738dee7e --image adt/ubuntu-plucky-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration -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/ 96s autopkgtest [16:23:49]: testbed dpkg architecture: arm64 96s autopkgtest [16:23:49]: testbed apt version: 2.9.8 96s autopkgtest [16:23:49]: @@@@@@@@@@@@@@@@@@@@ test bed setup 97s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 97s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.3 kB] 97s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [966 kB] 98s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 98s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [105 kB] 98s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 Packages [138 kB] 98s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/restricted arm64 Packages [50.3 kB] 98s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/universe arm64 Packages [724 kB] 98s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse arm64 Packages [6012 B] 98s Fetched 2085 kB in 1s (2112 kB/s) 98s Reading package lists... 101s Reading package lists... 101s Building dependency tree... 101s Reading state information... 102s Calculating upgrade... 103s The following packages will be upgraded: 103s pastebinit python3-systemd 103s 2 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 103s Need to get 61.6 kB of archives. 103s After this operation, 347 kB of additional disk space will be used. 103s Get:1 http://ftpmaster.internal/ubuntu plucky/main arm64 pastebinit all 1.7.1-1 [14.9 kB] 103s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-systemd arm64 235-1build5 [46.7 kB] 104s Fetched 61.6 kB in 0s (179 kB/s) 104s (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 ... 79925 files and directories currently installed.) 104s Preparing to unpack .../pastebinit_1.7.1-1_all.deb ... 104s Unpacking pastebinit (1.7.1-1) over (1.7.0-1) ... 104s Preparing to unpack .../python3-systemd_235-1build5_arm64.deb ... 104s Unpacking python3-systemd (235-1build5) over (235-1build4) ... 104s Setting up pastebinit (1.7.1-1) ... 104s Setting up python3-systemd (235-1build5) ... 104s Processing triggers for man-db (2.12.1-3) ... 105s Reading package lists... 106s Building dependency tree... 106s Reading state information... 106s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 107s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 107s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 107s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 107s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 109s Reading package lists... 109s Reading package lists... 109s Building dependency tree... 109s Reading state information... 110s Calculating upgrade... 111s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 111s Reading package lists... 112s Building dependency tree... 112s Reading state information... 113s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 117s autopkgtest [16:24:10]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 14:19:41 UTC 2024 117s autopkgtest [16:24:10]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 119s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 119s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 119s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 119s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 119s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 119s gpgv: issuer "merkys@debian.org" 119s gpgv: Can't check signature: No public key 119s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 119s autopkgtest [16:24:12]: testing package pycifrw version 4.4.6-3 120s autopkgtest [16:24:13]: build not needed 121s autopkgtest [16:24:14]: test command1: preparing testbed 123s Reading package lists... 123s Building dependency tree... 123s Reading state information... 123s Starting pkgProblemResolver with broken count: 0 123s Starting 2 pkgProblemResolver with broken count: 0 124s Done 124s The following additional packages will be installed: 124s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 124s Suggested packages: 124s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 124s The following NEW packages will be installed: 124s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 124s python3-ply python3-pycifrw 124s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 124s Need to get 7200 kB/7201 kB of archives. 124s After this operation, 37.0 MB of additional disk space will be used. 124s Get:1 /tmp/autopkgtest.s6KAkc/1-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [712 B] 124s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 libblas3 arm64 3.12.0-3build2 [152 kB] 125s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 libgfortran5 arm64 14.2.0-8ubuntu1 [438 kB] 125s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 liblapack3 arm64 3.12.0-3build2 [2293 kB] 125s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-numpy arm64 1:1.26.4+ds-11ubuntu1 [4149 kB] 125s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-ply all 3.11-7 [45.4 kB] 125s Get:7 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pycifrw arm64 4.4.6-3 [123 kB] 126s Fetched 7200 kB in 1s (8491 kB/s) 126s Selecting previously unselected package libblas3:arm64. 126s (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 ... 79930 files and directories currently installed.) 126s Preparing to unpack .../0-libblas3_3.12.0-3build2_arm64.deb ... 126s Unpacking libblas3:arm64 (3.12.0-3build2) ... 126s Selecting previously unselected package libgfortran5:arm64. 126s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_arm64.deb ... 126s Unpacking libgfortran5:arm64 (14.2.0-8ubuntu1) ... 126s Selecting previously unselected package liblapack3:arm64. 126s Preparing to unpack .../2-liblapack3_3.12.0-3build2_arm64.deb ... 126s Unpacking liblapack3:arm64 (3.12.0-3build2) ... 126s Selecting previously unselected package python3-numpy. 126s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11ubuntu1_arm64.deb ... 126s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 126s Selecting previously unselected package python3-ply. 126s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 126s Unpacking python3-ply (3.11-7) ... 126s Selecting previously unselected package python3-pycifrw. 126s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_arm64.deb ... 126s Unpacking python3-pycifrw (4.4.6-3) ... 126s Selecting previously unselected package autopkgtest-satdep. 126s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 126s Unpacking autopkgtest-satdep (0) ... 126s Setting up python3-ply (3.11-7) ... 126s Setting up libblas3:arm64 (3.12.0-3build2) ... 126s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 126s Setting up libgfortran5:arm64 (14.2.0-8ubuntu1) ... 126s Setting up liblapack3:arm64 (3.12.0-3build2) ... 126s update-alternatives: using /usr/lib/aarch64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode 126s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 129s Setting up python3-pycifrw (4.4.6-3) ... 129s Setting up autopkgtest-satdep (0) ... 129s Processing triggers for man-db (2.12.1-3) ... 129s Processing triggers for libc-bin (2.40-1ubuntu3) ... 132s (Reading database ... 80894 files and directories currently installed.) 132s Removing autopkgtest-satdep (0) ... 133s autopkgtest [16:24:26]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 133s autopkgtest [16:24:26]: test command1: [----------------------- 134s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 134s if method() is not None: 134s ResourceWarning: Enable tracemalloc to get the object allocation traceback 142s .......................No folding in input string... 142s Converted 142s 12345 142s 678910 142s 142s to abc>\ 142s abc> 142s abc>12345 142s abc>678910 142s abc> 142s abc> 142s Found line folded string for prefixing... 142s Found prefix CIF> 142s "\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" 142s Found prefix abc> 142s Removed indent: '12345\n678910\n\n' 142s No folding in input string... 142s Found prefix cif>< 142s Before indenting: '12345\n678910\n\n' 142s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 142s After unindent: '12345\n678910\n\n' 142s numpy data: array(1) 142s 142s loop_ 142s _item_name_1 142s _item_name#2 142s _item_%$#3 142s _address 142s _address2 142s 1 'hello' 15.462 '1 high street' 'Ecuador' 142s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 142s 3 'a space' 10804 '3 high street' 'Colombia' 142s 4 '# 4' 0.0001 '4 high st' 'Mehico' 142s _non_loop_item 'Non loop string item' 142s _number_item 15.65 142s _planet 'Saturn' 142s _satellite 'Titan' 142s _rings 'True' 142s Before: 142s 142s 142s loop_ 142s _item_name_1 142s _item_name#2 142s _item_%$#3 142s 1 'hello' 15.462 142s 2 'good_bye' -99.34 142s 3 'a space' 10804 142s 4 '# 4' 0.0001 142s _non_loop_item 'Non loop string item' 142s _number_item 15.65 142s _planet 'Saturn' 142s _satellite 'Titan' 142s _rings 'True' 142s After: 142s 142s 142s loop_ 142s _item_name_1 142s _item_%$#3 142s 1 15.462 142s 2 -99.34 142s 3 10804 142s 4 0.0001 142s _non_loop_item 'Non loop string item' 142s _number_item 15.65 142s _planet 'Saturn' 142s _satellite 'Titan' 142s _rings 'True' 142s cf.standard is None 142s ['testa', 'testb', 'testc', 'testd'] 142s Writing testa, 142s Writing testb, 142s Writing testc, 142s Writing testd, 142s All blocks output. 142s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 142s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s Not matched: [] 142s Validating block global, scope Datablock 142s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 142s Validating block ii, scope Datablock 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s cif_core.dic2.3.1 is a DDL1 dictionary 142s WARNING: ValidCifFile will be removed in the next release. 142s DDL_DIC3.11.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s ['_units.code'] 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 142s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 142s Doing full dictionary initialisation 142s Target id: _dictionary_valid.application 142s Target id: _import.get 142s Found explicit loop category alias: i for import 142s DDL_DIC3.11.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s ['_units.code'] 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 142s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 142s Doing full dictionary initialisation 142s Target id: _dictionary_valid.application 142s Target id: _import.get 142s Found explicit loop category alias: i for import 142s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 142s DDL_DIC3.11.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s ['_units.code'] 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 142s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 142s Doing full dictionary initialisation 142s Target id: _dictionary_valid.application 142s Target id: _import.get 142s Found explicit loop category alias: i for import 142s DDL_DIC3.11.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s ['_units.code'] 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 144s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries... 144s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 144s Doing full dictionary initialisation 144s Target id: _dictionary_valid.application 144s Target id: _import.get 144s Found explicit loop category alias: i for import 144s DDL_DIC3.11.05 is a DDLm dictionary 144s Import mode All applied to following frames 144s ['_units.code'] 144s COM_VAL1.4.05 is a DDLm dictionary 144s Import mode All applied to following frames 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 144s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 144s Doing full dictionary initialisation 144s Target id: _dictionary_valid.application 144s Target id: _import.get 144s Found explicit loop category alias: i for import 144s DDL_DIC3.11.05 is a DDLm dictionary 144s Import mode All applied to following frames 144s ['_units.code'] 144s COM_VAL1.4.05 is a DDLm dictionary 144s Import mode All applied to following frames 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 144s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 144s Doing full dictionary initialisation 144s Target id: _dictionary_valid.application 144s Target id: _import.get 144s Found explicit loop category alias: i for import 144s CIF_CORE3.0.06 is a DDLm dictionary 144s Import mode All applied to following frames 145s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 145s TEMPL_ATTR1.4.08 is a DDLm dictionary 145s Import mode All applied to following frames 145s [] 145s Loopable cats:[] 145s Expansion list:{} 145s Expansion cat/obj values: {} 145s Keys for categories{} 145s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 145s COM_VAL1.4.05 is a DDLm dictionary 145s Import mode All applied to following frames 145s [] 145s Loopable cats:[] 145s Expansion list:{} 145s Expansion cat/obj values: {} 145s Keys for categories{} 145s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 145s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 145s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 145s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 146s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 146s CIF_CORE3.0.06 is a DDLm dictionary 146s Import mode contents applied to following frames 146s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 146s Importing following frames in mode contents 147s [('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.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_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 147s TEMPL_ATTR1.4.08 is a DDLm dictionary 147s Import mode contents applied to following frames 147s [] 147s Importing following frames in mode contents 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 147s COM_VAL1.4.05 is a DDLm dictionary 147s Import mode contents applied to following frames 147s [] 147s Importing following frames in mode contents 147s [] 147s Loopable cats:[] 147s Expansion list:{} 147s Expansion cat/obj values: {} 147s Keys for categories{} 147s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 147s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 147s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 147s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 148s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]}. 148s CIF_CORE3.0.06 is a DDLm dictionary 148s Import mode All applied to following frames 148s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 148s TEMPL_ATTR1.4.08 is a DDLm dictionary 148s Import mode All applied to following frames 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 148s COM_VAL1.4.05 is a DDLm dictionary 148s Import mode All applied to following frames 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 148s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 148s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 150s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 150s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 150s CIF_CORE3.0.06 is a DDLm dictionary 150s Import mode contents applied to following frames 150s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 150s Importing following frames in mode contents 150s [('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.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_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 150s TEMPL_ATTR1.4.08 is a DDLm dictionary 150s Import mode contents applied to following frames 150s [] 150s Importing following frames in mode contents 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 150s COM_VAL1.4.05 is a DDLm dictionary 150s Import mode contents applied to following frames 150s [] 150s Importing following frames in mode contents 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 150s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 150s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 150s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 152s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 152s CIF_MER2.4 is a DDLm dictionary 152s Import mode Full applied to following frames 152s ['pd_group'] 152s Importing following frames in mode Full 152s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 152s CIF_CORE3.0.06 is a DDLm dictionary 152s Import mode Full applied to following frames 152s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 152s Importing following frames in mode Full 153s [('_diffrn_reflns_transf_matrix.32', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_21', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_sites_cartn_transform.mat_22', []), ('_diffrn_orient_refln.index_h', []), ('_reflns.limit_h_min', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_refln.index_l', []), ('_atom_sites_fract_transform.mat_31', []), ('_cell.length_b', []), ('_display_colour.hue', []), ('_refln.index_h', []), ('_atom_site_aniso.b_22_su', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site.label_component_5', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_type.radius_bond', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_standard_refln.index_h', []), ('_cell.angle_gamma', []), ('_atom_type.atomic_mass', []), ('_atom_site_aniso.b_23', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_orient_refln.angle_omega', []), ('_cell.length_a_su', []), ('_atom_site_aniso.u_23', []), ('_cell.angle_gamma_su', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site.label_component_1', []), ('_cell.length_c_su', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.u_11', []), ('_geom_angle.atom_site_label_1', []), ('_model_site.display_colour', []), ('_atom_site.fract_x', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_standard_refln.index_l', []), ('_atom_site.label_component_3', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_contact.site_symmetry_1', []), ('_cell.angle_beta_su', []), ('_atom_site_aniso.u_22', []), ('_reflns.limit_l_max', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.u_33', []), ('_space_group.name_schoenflies', []), ('_diffrn_refln.counts_total', []), ('_geom_hbond.atom_site_label_a', []), ('_refln.index_l', []), ('_display_colour.blue', []), ('_atom_site.cartn_y', []), ('_atom_sites_fract_transform.mat_23', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.u_13_su', []), ('_geom_bond.site_symmetry_2', []), ('_atom_type.electron_count', []), ('_cell_measurement_refln.index_l', []), ('_atom_sites_cartn_transform.mat_33', []), ('_atom_site_aniso.b_33_su', []), ('_atom_site.cartn_z_su', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_site_aniso.b_12', []), ('_diffrn_refln.angle_psi', []), ('_atom_site_aniso.b_13_su', []), ('_diffrn_orient_refln.angle_chi', []), ('_reflns.limit_h_max', []), ('_diffrn_reflns_transf_matrix.31', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_site_aniso.b_11_su', []), ('_atom_sites_fract_transform.vec_3', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site_aniso.u_22_su', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_reflns.limit_l_min', []), ('_model_site.symop', []), ('_reflns.limit_l_min', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_sites_fract_transform.mat_33', []), ('_geom_torsion.atom_site_label_1', []), ('_geom_contact.site_symmetry_2', []), ('_atom_site.label_component_2', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_site_aniso.u_23_su', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_refln.index_h', []), ('_exptl_crystal_face.diffr_psi', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_site_aniso.b_33', []), ('_cell.angle_alpha', []), ('_atom_type.display_colour', []), ('_diffrn_refln.counts_bg_2', []), ('_exptl_crystal_face.diffr_phi', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site.fract_z', []), ('_diffrn_refln.angle_omega', []), ('_display_colour.red', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_orient_refln.index_l', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_reflns.limit_h_max', []), ('_diffrn_orient_matrix.ub_33', []), ('_reflns.limit_k_min', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_standard_refln.index_k', []), ('_atom_sites_fract_transform.mat_13', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site_aniso.u_12', []), ('_refln.index_k', []), ('_diffrn_orient_matrix.ub_31', []), ('_diffrn_reflns_transf_matrix.22', []), ('_exptl_crystal_face.index_l', []), ('_cell_measurement_refln.index_h', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_site.cartn_x', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_refln.counts_peak', []), ('_geom_torsion.site_symmetry_1', []), ('_display_colour.green', []), ('_geom_angle.site_symmetry_3', []), ('_atom_site_aniso.b_11', []), ('_atom_sites_fract_transform.mat_11', []), ('_cell.length_c', []), ('_cell.angle_beta', []), ('_reflns.limit_k_max', []), ('_space_group.name_h-m_ref', []), ('_diffrn_orient_refln.angle_phi', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site.fract_z_su', []), ('_exptl_crystal_face.index_h', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_sites_fract_transform.mat_21', []), ('_geom_hbond.site_symmetry_a', []), ('_diffrn_orient_refln.angle_psi', []), ('_exptl_crystal_face.index_k', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_refln.counts_net', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_refln.angle_chi', []), ('_diffrn_source.target', []), ('_atom_site_aniso.u_13', []), ('_geom_torsion.atom_site_label_4', []), ('_cell_measurement_refln.index_k', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_orient_refln.index_k', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_type_scat.cromer_mann_b2', []), ('_cell.angle_alpha_su', []), ('_atom_site_aniso.b_13', []), ('_atom_site.label', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_orient_matrix.ub_22', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site.cartn_z', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site.cartn_y_su', []), ('_atom_site_aniso.u_33_su', []), ('_atom_sites_cartn_transform.mat_12', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_bond.atom_site_label_2', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_type.atomic_number', []), ('_atom_type_scat.cromer_mann_c', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_reflns_transf_matrix.13', []), ('_cell.length_a', []), ('_atom_type_scat.cromer_mann_b4', []), ('_cell.length_b_su', []), ('_atom_sites_fract_transform.mat_22', []), ('_diffrn_refln.angle_phi', []), ('_geom_contact.atom_site_label_1', []), ('_atom_site.fract_y', []), ('_geom_torsion.site_symmetry_4', []), ('_diffrn_refln.angle_theta', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site_aniso.b_22', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site.label_component_4', []), ('_atom_site.label_component_0', []), ('_atom_site.fract_x_su', []), ('_atom_site.label_component_6', []), ('_diffrn_refln.index_k', []), ('_atom_site.cartn_x_su', []), ('_atom_type.element_symbol', []), ('_diffrn_orient_refln.angle_theta', [])]. 153s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 153s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 153s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 153s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 153s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 153s Loopable cats:['pd_calc', 'pd_block_diffractogram', 'refln'] 153s Expansion list:{} 153s Expansion cat/obj values: {} 153s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} 154s CIF_CORE3.0.06 is a DDLm dictionary 154s Import mode All applied to following frames 154s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 154s TEMPL_ATTR1.4.08 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 154s COM_VAL1.4.05 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 154s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 154s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 155s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 155s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 155s CIF_CORE3.0.06 is a DDLm dictionary 155s Import mode contents applied to following frames 155s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 155s Importing following frames in mode contents 156s [('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.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_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', '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'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}])] 156s TEMPL_ATTR1.4.08 is a DDLm dictionary 156s Import mode contents applied to following frames 156s [] 156s Importing following frames in mode contents 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 156s COM_VAL1.4.05 is a DDLm dictionary 156s Import mode contents applied to following frames 156s [] 156s Importing following frames in mode contents 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 156s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 156s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 156s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 156s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 156s if method() is not None: 156s ResourceWarning: Enable tracemalloc to get the object allocation traceback 158s ......... 158s Writing Test, 158s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 158s The comma is ok if, the quotes 158s are ok 158s Writing Test, 158s All blocks output. 158s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 158s ['Real', 'Real', 'Real'] 158s ['Real', ['Integer', 'Real'], 'Real'] 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 158s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 158s TEMPL_ATTR1.4.08 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 158s COM_VAL1.4.05 is a DDLm dictionary 158s Import mode All applied to following frames 158s [] 158s Loopable cats:[] 158s Expansion list:{} 158s Expansion cat/obj values: {} 158s Keys for categories{} 158s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 158s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 158s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 158s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 158s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 158s Doing full dictionary initialisation 158s Target id: _geom_bond.distance 158s Found explicit loop category alias: b for geom_bond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _atom_sites_cartn_transform.mat_23 158s Target id: _refln.d_spacing 158s Target id: _atom_sites_cartn_transform.mat_22 158s Target id: _model_site.type_symbol 158s Target id: _refln.b_calc 158s Target id: _cell.vector_b 158s Target id: _diffrn_orient_refln.hkl 158s Found explicit loop category alias: a for diffrn_orient_refln 158s Target id: _diffrn_reflns.limit_min 158s Found explicit loop category alias: t for diffrn_reflns 158s Target id: _cell.reciprocal_angle_gamma 158s Found explicit loop category alias: c for cell 158s Target id: _cell.vector_c 158s Target id: _atom_sites_cartn_transform.mat_13 158s Target id: _atom_sites_fract_transform.matrix 158s Found explicit loop category alias: a for atom_sites_fract_transform 158s Target id: _space_group.crystal_system 158s Target id: _refln.f_squared_meas 158s Target id: _refine_diff.density_min 158s Target id: _atom_type_scat.hi_ang_fox_coeffs 158s Found explicit loop category alias: t for atom_type_scat 158s Target id: atom_type 158s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 158s typelist = list() 158s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_atom_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 158s if type not in typelist: 158s typelist = drel_runtime.aug_append(typelist,type) 158s 158s 158s 158s for type in copy(typelist): 158s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 158s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 158s 158s 158s 158s Target id: _diffrn_orient_matrix.ubij 158s Found explicit loop category alias: o for diffrn_orient_matrix 158s Target id: _space_group_symop.rt 158s Target id: _model_site.radius_contact 158s Found explicit loop category alias: m for model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s Target id: _space_group_symop.t 158s Target id: _atom_sites_cartn_transform.vector 158s Target id: _refln.f_meas 158s Target id: _atom_sites_cartn_transform.mat_31 158s Target id: _cell.atomic_mass 158s Target id: _refln.f_calc 158s Target id: _refln.intensity_calc 158s Target id: _space_group_symop.id 158s Target id: _atom_sites_fract_transform.vector 158s Found explicit loop category alias: t for atom_sites_fract_transform 158s Target id: _reflns.limit_max 158s Found explicit loop category alias: t for reflns 158s Target id: _cell.volume 158s Found explicit loop category alias: c for cell 158s Target id: _model_site.cartn_xyz 158s Found explicit loop category alias: m for model_site 158s Target id: _cell.reciprocal_orthogonal_matrix 158s Target id: _atom_site.tensor_beta 158s Found explicit loop category alias: a for atom_site 158s Target id: _refine_ls.r_factor_all 158s Target id: _exptl_crystal.density_diffrn 158s Target id: _atom_site.cartn_xyz 158s Found explicit loop category alias: a for atom_site 158s Target id: _atom_sites_cartn_transform.mat_33 158s Target id: _diffrn_reflns_transf_matrix.tij 158s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 158s Target id: _atom_site.fract_xyz 158s Found explicit loop category alias: a for atom_site 158s Target id: _cell.convert_uiso_to_uij 158s Found explicit loop category alias: c for cell 158s Target id: geom_contact 158s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 158s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 158s 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for __pi2 in __loop_range2: 158s if ciffile["_model_site.symop"][__pi2]!='1_555': 158s continue 158s 158s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 158s 158s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 158s 158s label = ciffile["_model_site.label"][__pi2] 158s 158s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_space_group_symop.id'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range3 = range(len(ciffile[__pycitems[0]])) 158s for ns in __loop_range3: 158s 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]) 158s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 158s tran = list( StarList([i,j,k])) 158s bxyz = drel_runtime.drel_add(axyz,tran) 158s 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 158s 158s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 158s 158s if dradc: 158s continue 158s 158s 158s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 158s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 158s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 158s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 158s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s 158s Target id: _atom_site_aniso.type_symbol 158s Target id: _space_group.multiplicity 158s Target id: _atom_sites_cartn_transform.mat_11 158s Target id: _reflns_shell.d_res_limits 158s Found explicit loop category alias: s for reflns_shell 158s Target id: _cell_measurement_refln.hkl 158s Found explicit loop category alias: c for cell_measurement_refln 158s Target id: _cell.reciprocal_angle_beta 158s Found explicit loop category alias: c for cell 158s Target id: _refln.b_meas 158s Target id: _cell.orthogonal_matrix 158s Found explicit loop category alias: c for cell 158s Target id: _model_site.adp_matrix_beta 158s Found explicit loop category alias: m for model_site 158s Set sub_subject to atom_site 158s Set sub_subject to space_group_symop 158s Target id: _refln.hkl 158s Found explicit loop category alias: r for refln 158s Target id: _atom_type_scat.dispersion_real 158s Found explicit loop category alias: q for atom_type_scat 158s Target id: _geom_hbond.distance_ha 158s Found explicit loop category alias: g for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _display_colour.rgb 158s Found explicit loop category alias: c for display_colour 158s Target id: _cell.reciprocal_length_c 158s Target id: _refln.a_calc 158s Target id: _diffrn_reflns.limit_max 158s Found explicit loop category alias: t for diffrn_reflns 158s Target id: _cell.reciprocal_vector_a 158s Found explicit loop category alias: c for cell 158s Target id: _geom_hbond.distance_dh 158s Found explicit loop category alias: g for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _geom_angle.value 158s Found explicit loop category alias: a for geom_angle 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: geom_bond 158s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 158s dmin = ciffile['_geom.bond_distance_min'] 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for i in __loop_range1: 158s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for j in __loop_range2: 158s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 158s continue 158s 158s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 158s 158s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 158s continue 158s 158s 158s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 158s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 158s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 158s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 158s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 158s 158s 158s 158s 158s 158s 158s Target id: _geom_hbond.distance_da 158s Found explicit loop category alias: g for geom_hbond 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: _atom_type_scat.dispersion_imag 158s Found explicit loop category alias: q for atom_type_scat 158s Target id: _geom_contact.distance 158s Found explicit loop category alias: c for geom_contact 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_site 158s Target id: geom_angle 158s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 158s dmin = ciffile['_geom.bond_distance_min'] 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for i in __loop_range1: 158s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for j in __loop_range2: 158s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 158s continue 158s 158s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 158s 158s d1 = numpy.linalg.norm( v1) 158s 158s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 158s continue 158s 158s 158s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 158s 158s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_model_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range3 = range(len(ciffile[__pycitems[0]])) 158s __loop_range3 = [a for a in __loop_range3 if a > j] 158s for k in __loop_range3: 158s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 158s continue 158s 158s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 158s 158s d2 = numpy.linalg.norm( v2) 158s 158s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 158s continue 158s 158s 158s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 158s 158s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 158s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 158s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 158s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 158s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 158s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 158s 158s 158s 158s 158s 158s 158s 158s 158s Target id: _cell.reciprocal_metric_tensor 158s Found explicit loop category alias: c for cell 158s Target id: _cell.reciprocal_vector_b 158s Found explicit loop category alias: c for cell 158s Target id: _atom_site.type_symbol 158s Target id: _atom_site_aniso.matrix_u 158s Found explicit loop category alias: a for atom_site_aniso 158s Target id: _exptl_crystal_face.hkl 158s Found explicit loop category alias: f for exptl_crystal_face 158s Target id: _atom_type.number_in_cell 158s Found explicit loop category alias: t for atom_type 158s Target id: _refln.a_meas 158s Target id: _refln.form_factor_table 158s Found explicit loop category alias: r for refln 158s Target id: _cell.vector_a 158s Target id: _model_site.adp_eigen_system 158s Target id: geom_torsion 158s Syntax error at position 1410, line 3586 token =, value = 158s Surrounding text: .atom_site_label_1 = m1.label 158s .atom_site_label_2 *= m2.label 158s .atom_site_label_3 = m3.label 158s 158s Syntax error in method for geom_torsion; leaving as is 158s ("", 'SyntaxError()') 158s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 158s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 158s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 158s tok = call_errorfunc(self.errorfunc, errtoken, self) 158s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 158s r = errorfunc(token) 158s ^^^^^^^^^^^^^^^^ 158s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 158s raise SyntaxError 158s None 158s Target id: _atom_sites_cartn_transform.mat_21 158s Target id: _cell.reciprocal_angle_alpha 158s Found explicit loop category alias: c for cell 158s Target id: _refln.f_squared_calc 158s Target id: _space_group_symop.seitz_matrix 158s Target id: _atom_sites_cartn_transform.matrix 158s Target id: model_site 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s Found category used as item tag: subscribing 158s Set sub_subject to atom_type 158s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 158s atomlist = list() 158s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_atom_site.label'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range1 = range(len(ciffile[__pycitems[0]])) 158s for __pi1 in __loop_range1: 158s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 158s 158s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 158s 158s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 158s 158s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 158s 158s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 158s 158s 158s molelist = list() 158s dmin = ciffile['_geom.bond_distance_min'] 158s m = 0 158s n = 0 158s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 158s if m1!=0: 158s continue 158s 158s m = drel_runtime.aug_add(m,1) 158s 158s n = drel_runtime.aug_add(n,1) 158s 158s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 158s 158s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 158s 158s while True: 158s connect = "no" 158s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 158s if m2!=m: 158s continue 158s 158s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 158s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 158s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 158s print('names in cat = %s' % repr(__pyallitems)) 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('names in cat -> %s' % repr(__pycitems)) 158s if len(__pycitems)==0: 158s __pydummy = ciffile['_space_group_symop.id'] 158s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 158s print('After category creation, names in cat ->' + repr(__pycitems)) 158s 158s __loop_range2 = range(len(ciffile[__pycitems[0]])) 158s for ns in __loop_range2: 158s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 158s bxyz,tran = Closest( axyz,a2,ciffile) 158s 158s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 158s 158s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 158s 158s 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 }"] 158s 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 }"] 158s 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 }"] 158s 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 }'] 158s 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 }'] 158s 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 }"] 158s 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 }'] 158s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 158s def AtomType (s,ciffile): 158s m = len( s) 158s n = 1 158s 158s if m>1 and s[1] not in '0123456789': 158s n = 2 158s 158s 158s if m>2 and s[2] in '+-': 158s n = 3 158s 158s 158s if m>3 and s[3] in '+-': 158s n = 4 158s 158s 158s AtomType = s[0:n] 158s 158s 158s return AtomType 158s 158s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 158s def SymLat (s,ciffile): 158s if s[0]==' ': 158s v = StarList([5,5,5]) 158s 158s else: 158s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 158s 158s SymLat = numpy.subtract(v,5) 158s 158s 158s return SymLat 158s 158s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 158s def SymKey (s,ciffile): 158s if s=='.': 158s n = 1 158s 158s else: 158s n = int( s[0]) 158s 158s SymKey = n 158s 158s 158s return SymKey 158s 158s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 158s def Closest (v,w,ciffile): 158s d = numpy.subtract(v,w) 158s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 158s 158s Closest = list( [drel_runtime.drel_add(v,t),t]) 158s 158s 158s return Closest 158s 158s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 158s def SeitzFromJones (j,ciffile): 158s joneschrs = "123456xyz/,+- " 158s 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') 158s 158s axis = 0 158s 158s sign = 1 158s 158s inum = 0 158s 158s for i in range(0,numpy.subtract(len( j),1)+1,1): 158s c = j[i] 158s if c not in joneschrs: 158s print( 'illegal char in symmetry xyz') 158s 158s 158s if c==' ': 158s continue 158s 158s 158s if c==',': 158s axis = drel_runtime.aug_add(axis,1) 158s inum = 0 158s 158s sign = 1 158s 158s 158s elif c=='+': 158s sign = drel_runtime.drel_dot(+1,1) 158s 158s elif c=='-': 158s sign = drel_runtime.drel_dot(-1,1) 158s 158s elif c=='x': 158s s[axis,0] = sign 158s 158s elif c=='y': 158s s[axis,1] = sign 158s 158s elif c=='z': 158s s[axis,2] = sign 158s 158s else: 158s if inum==0: 158s m = int( c) 158s 158s if inum==1 and c!='/': 158s print( 'illegal num in symmetry xyz') 158s 158s 158s if inum==2: 158s n = int( c) 158s if n==5: 158s print( 'illegal translation in symmetry xyz') 158s 158s 158s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 158s 158s sign = 1 158s 158s 158s 158s inum = drel_runtime.aug_add(inum,1) 158s 158s 158s 158s 158s 158s SeitzFromJones = s 158s 158s 158s return SeitzFromJones 158s :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. 158s /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. 158s return numpy.matrix(input_arg),True 158s /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. 158s return matrix(data, dtype=dtype, copy=False) 159s . 159s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 159s def Symop (n,t,ciffile): 159s d = drel_runtime.drel_add(t,5) 159s 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])) 159s 159s 159s return Symop 159s 159s Set sub_subject to space_group_symop 159s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 159s def SymEquiv (c,x,ciffile): 159s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 159s 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)) 159s 159s 159s return SymEquiv 159s 159s _cell.volume: is_value False provide_value False value '635.3' 159s CalcOldAlias target is '635.3' 159s All recursive calls will set allow_defaults to False 159s Recursion watch: call stack: ['_cell_volume'] 159s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 159s Executing function for _cell.volume: 159s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 159s Aliases for _cell.vector_a: [] 159s Executing function for _cell.vector_a: 159s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 159s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 159s Executing function for _cell.orthogonal_matrix: 159s _cell.length_a: is_value False provide_value True value '11.520(12)' 159s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 159s Multiply 11.52 and 0.9998942911478927 159s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 159s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 159s Executing function for _cell.reciprocal_angle_gamma: 159s _cell.angle_alpha: is_value False provide_value True value '90.00000' 159s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 159s Multiply 6.123233995736766e-17 and -0.014539825647274367 159s _cell.angle_gamma: is_value False provide_value True value '90.00000' 159s _cell.angle_alpha: is_value False provide_value True value '90.00000' 159s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 159s Multiply 1.0 and 0.9998942911478927 159s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 159s Multiply 11.518782234023725 and 1.0 159s _cell.length_a: is_value False provide_value True value '11.520(12)' 159s Multiply -1 and 11.52 159s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 159s Multiply -11.52 and 0.9998942911478927 159s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 159s Multiply -11.518782234023725 and -1.6081226496766364e-16 159s _cell.length_b: is_value False provide_value True value '11.210(11)' 159s _cell.angle_alpha: is_value False provide_value True value '90.00000' 159s Multiply 11.21 and 1.0 159s _cell.length_a: is_value False provide_value True value '11.520(12)' 159s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 159s Multiply 11.52 and -0.014539825647274367 159s _cell.length_b: is_value False provide_value True value '11.210(11)' 159s _cell.angle_alpha: is_value False provide_value True value '90.00000' 159s Multiply 11.21 and 6.123233995736766e-17 159s _cell.length_c: is_value False provide_value True value '4.920(5)' 159s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 159s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 159s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 159s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 159s Aliases for _cell.vector_b: [] 159s Executing function for _cell.vector_b: 159s _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]] 159s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 159s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 159s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 159s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 159s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 159s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 159s Executing function for _cell.vector_c: 159s _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]] 159s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 159s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 159s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 159s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 159s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 159s Set _cell_volume to derived value 635.2977003095574 159s CIF_CORE3.0.06 is a DDLm dictionary 159s Import mode All applied to following frames 160s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 160s TEMPL_ATTR1.4.08 is a DDLm dictionary 160s Import mode All applied to following frames 160s [] 160s Loopable cats:[] 160s Expansion list:{} 160s Expansion cat/obj values: {} 160s Keys for categories{} 160s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 160s COM_VAL1.4.05 is a DDLm dictionary 160s Import mode All applied to following frames 160s [] 160s Loopable cats:[] 160s Expansion list:{} 160s Expansion cat/obj values: {} 160s Keys for categories{} 160s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 160s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 160s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 160s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 160s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 160s Doing full dictionary initialisation 160s Target id: _geom_bond.distance 160s Found explicit loop category alias: b for geom_bond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _atom_sites_cartn_transform.mat_23 160s Target id: _refln.d_spacing 160s Target id: _atom_sites_cartn_transform.mat_22 160s Target id: _model_site.type_symbol 160s Target id: _refln.b_calc 160s Target id: _cell.vector_b 160s Target id: _diffrn_orient_refln.hkl 160s Found explicit loop category alias: a for diffrn_orient_refln 160s Target id: _diffrn_reflns.limit_min 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _cell.reciprocal_angle_gamma 160s Found explicit loop category alias: c for cell 160s Target id: _cell.vector_c 160s Target id: _atom_sites_cartn_transform.mat_13 160s Target id: _atom_sites_fract_transform.matrix 160s Found explicit loop category alias: a for atom_sites_fract_transform 160s Target id: _space_group.crystal_system 160s Target id: _refln.f_squared_meas 160s Target id: _refine_diff.density_min 160s Target id: _atom_type_scat.hi_ang_fox_coeffs 160s Found explicit loop category alias: t for atom_type_scat 160s Target id: atom_type 160s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 160s typelist = list() 160s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_atom_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 160s if type not in typelist: 160s typelist = drel_runtime.aug_append(typelist,type) 160s 160s 160s 160s for type in copy(typelist): 160s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 160s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 160s 160s 160s 160s Target id: _diffrn_orient_matrix.ubij 160s Found explicit loop category alias: o for diffrn_orient_matrix 160s Target id: _space_group_symop.rt 160s Target id: _model_site.radius_contact 160s Found explicit loop category alias: m for model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s Target id: _space_group_symop.t 160s Target id: _atom_sites_cartn_transform.vector 160s Target id: _refln.f_meas 160s Target id: _atom_sites_cartn_transform.mat_31 160s Target id: _cell.atomic_mass 160s Target id: _refln.f_calc 160s Target id: _refln.intensity_calc 160s Target id: _space_group_symop.id 160s Target id: _atom_sites_fract_transform.vector 160s Found explicit loop category alias: t for atom_sites_fract_transform 160s Target id: _reflns.limit_max 160s Found explicit loop category alias: t for reflns 160s Target id: _cell.volume 160s Found explicit loop category alias: c for cell 160s Target id: _model_site.cartn_xyz 160s Found explicit loop category alias: m for model_site 160s Target id: _cell.reciprocal_orthogonal_matrix 160s Target id: _atom_site.tensor_beta 160s Found explicit loop category alias: a for atom_site 160s Target id: _refine_ls.r_factor_all 160s Target id: _exptl_crystal.density_diffrn 160s Target id: _atom_site.cartn_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _atom_sites_cartn_transform.mat_33 160s Target id: _diffrn_reflns_transf_matrix.tij 160s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 160s Target id: _atom_site.fract_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _cell.convert_uiso_to_uij 160s Found explicit loop category alias: c for cell 160s Target id: geom_contact 160s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 160s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 160s 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for __pi2 in __loop_range2: 160s if ciffile["_model_site.symop"][__pi2]!='1_555': 160s continue 160s 160s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 160s 160s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 160s 160s label = ciffile["_model_site.label"][__pi2] 160s 160s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_space_group_symop.id'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range3 = range(len(ciffile[__pycitems[0]])) 160s for ns in __loop_range3: 160s 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]) 160s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 160s tran = list( StarList([i,j,k])) 160s bxyz = drel_runtime.drel_add(axyz,tran) 160s 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 160s 160s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 160s 160s if dradc: 160s continue 160s 160s 160s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 160s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 160s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 160s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 160s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s 160s Target id: _atom_site_aniso.type_symbol 160s Target id: _space_group.multiplicity 160s Target id: _atom_sites_cartn_transform.mat_11 160s Target id: _reflns_shell.d_res_limits 160s Found explicit loop category alias: s for reflns_shell 160s Target id: _cell_measurement_refln.hkl 160s Found explicit loop category alias: c for cell_measurement_refln 160s Target id: _cell.reciprocal_angle_beta 160s Found explicit loop category alias: c for cell 160s Target id: _refln.b_meas 160s Target id: _cell.orthogonal_matrix 160s Found explicit loop category alias: c for cell 160s Target id: _model_site.adp_matrix_beta 160s Found explicit loop category alias: m for model_site 160s Set sub_subject to atom_site 160s Set sub_subject to space_group_symop 160s Target id: _refln.hkl 160s Found explicit loop category alias: r for refln 160s Target id: _atom_type_scat.dispersion_real 160s Found explicit loop category alias: q for atom_type_scat 160s Target id: _geom_hbond.distance_ha 160s Found explicit loop category alias: g for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _display_colour.rgb 160s Found explicit loop category alias: c for display_colour 160s Target id: _cell.reciprocal_length_c 160s Target id: _refln.a_calc 160s Target id: _diffrn_reflns.limit_max 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _cell.reciprocal_vector_a 160s Found explicit loop category alias: c for cell 160s Target id: _geom_hbond.distance_dh 160s Found explicit loop category alias: g for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _geom_angle.value 160s Found explicit loop category alias: a for geom_angle 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: geom_bond 160s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 160s dmin = ciffile['_geom.bond_distance_min'] 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for i in __loop_range1: 160s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for j in __loop_range2: 160s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 160s continue 160s 160s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 160s 160s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 160s continue 160s 160s 160s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 160s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 160s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 160s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 160s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 160s 160s 160s 160s 160s 160s 160s Target id: _geom_hbond.distance_da 160s Found explicit loop category alias: g for geom_hbond 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _atom_type_scat.dispersion_imag 160s Found explicit loop category alias: q for atom_type_scat 160s Target id: _geom_contact.distance 160s Found explicit loop category alias: c for geom_contact 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: geom_angle 160s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 160s dmin = ciffile['_geom.bond_distance_min'] 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for i in __loop_range1: 160s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for j in __loop_range2: 160s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 160s continue 160s 160s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 160s 160s d1 = numpy.linalg.norm( v1) 160s 160s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 160s continue 160s 160s 160s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 160s 160s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_model_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range3 = range(len(ciffile[__pycitems[0]])) 160s __loop_range3 = [a for a in __loop_range3 if a > j] 160s for k in __loop_range3: 160s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 160s continue 160s 160s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 160s 160s d2 = numpy.linalg.norm( v2) 160s 160s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 160s continue 160s 160s 160s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 160s 160s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 160s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 160s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 160s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 160s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 160s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 160s 160s 160s 160s 160s 160s 160s 160s 160s Target id: _cell.reciprocal_metric_tensor 160s Found explicit loop category alias: c for cell 160s Target id: _cell.reciprocal_vector_b 160s Found explicit loop category alias: c for cell 160s Target id: _atom_site.type_symbol 160s Target id: _atom_site_aniso.matrix_u 160s Found explicit loop category alias: a for atom_site_aniso 160s Target id: _exptl_crystal_face.hkl 160s Found explicit loop category alias: f for exptl_crystal_face 160s Target id: _atom_type.number_in_cell 160s Found explicit loop category alias: t for atom_type 160s Target id: _refln.a_meas 160s Target id: _refln.form_factor_table 160s Found explicit loop category alias: r for refln 160s Target id: _cell.vector_a 160s Target id: _model_site.adp_eigen_system 160s Target id: geom_torsion 160s Syntax error at position 1410, line 9640 token =, value = 160s Surrounding text: .atom_site_label_1 = m1.label 160s .atom_site_label_2 *= m2.label 160s .atom_site_label_3 = m3.label 160s 160s Syntax error in method for geom_torsion; leaving as is 160s ("", 'SyntaxError()') 160s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 160s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 160s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 160s tok = call_errorfunc(self.errorfunc, errtoken, self) 160s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 160s r = errorfunc(token) 160s ^^^^^^^^^^^^^^^^ 160s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 160s raise SyntaxError 160s None 160s Target id: _atom_sites_cartn_transform.mat_21 160s Target id: _cell.reciprocal_angle_alpha 160s Found explicit loop category alias: c for cell 160s Target id: _refln.f_squared_calc 160s Target id: _space_group_symop.seitz_matrix 160s Target id: _atom_sites_cartn_transform.matrix 160s Target id: model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type 160s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 160s atomlist = list() 160s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_atom_site.label'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range1 = range(len(ciffile[__pycitems[0]])) 160s for __pi1 in __loop_range1: 160s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 160s 160s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 160s 160s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 160s 160s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 160s 160s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 160s 160s 160s molelist = list() 160s dmin = ciffile['_geom.bond_distance_min'] 160s m = 0 160s n = 0 160s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 160s if m1!=0: 160s continue 160s 160s m = drel_runtime.aug_add(m,1) 160s 160s n = drel_runtime.aug_add(n,1) 160s 160s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 160s 160s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 160s 160s while True: 160s connect = "no" 160s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 160s if m2!=m: 160s continue 160s 160s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 160s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 160s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 160s print('names in cat = %s' % repr(__pyallitems)) 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('names in cat -> %s' % repr(__pycitems)) 160s if len(__pycitems)==0: 160s __pydummy = ciffile['_space_group_symop.id'] 160s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 160s print('After category creation, names in cat ->' + repr(__pycitems)) 160s 160s __loop_range2 = range(len(ciffile[__pycitems[0]])) 160s for ns in __loop_range2: 160s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 160s bxyz,tran = Closest( axyz,a2,ciffile) 160s 160s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 160s 160s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 160s 160s 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 }"] 161s 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 }"] 161s 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 }"] 161s 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 }'] 161s 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 }'] 161s 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 }"] 161s 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 }'] 161s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 161s def AtomType (s,ciffile): 161s m = len( s) 161s n = 1 161s 161s if m>1 and s[1] not in '0123456789': 161s n = 2 161s 161s 161s if m>2 and s[2] in '+-': 161s n = 3 161s 161s 161s if m>3 and s[3] in '+-': 161s n = 4 161s 161s 161s AtomType = s[0:n] 161s 161s 161s return AtomType 161s 161s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 161s def SymLat (s,ciffile): 161s if s[0]==' ': 161s v = StarList([5,5,5]) 161s 161s else: 161s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 161s 161s SymLat = numpy.subtract(v,5) 161s 161s 161s return SymLat 161s 161s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 161s def SymKey (s,ciffile): 161s if s=='.': 161s n = 1 161s 161s else: 161s n = int( s[0]) 161s 161s SymKey = n 161s 161s 161s return SymKey 161s 161s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 161s def Closest (v,w,ciffile): 161s d = numpy.subtract(v,w) 161s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 161s 161s Closest = list( [drel_runtime.drel_add(v,t),t]) 161s 161s 161s return Closest 161s 161s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 161s def SeitzFromJones (j,ciffile): 161s joneschrs = "123456xyz/,+- " 161s 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') 161s 161s axis = 0 161s 161s sign = 1 161s 161s inum = 0 161s 161s for i in range(0,numpy.subtract(len( j),1)+1,1): 161s c = j[i] 161s if c not in joneschrs: 161s print( 'illegal char in symmetry xyz') 161s 161s 161s if c==' ': 161s continue 161s 161s 161s if c==',': 161s axis = drel_runtime.aug_add(axis,1) 161s inum = 0 161s 161s sign = 1 161s 161s 161s elif c=='+': 161s sign = drel_runtime.drel_dot(+1,1) 161s 161s elif c=='-': 161s sign = drel_runtime.drel_dot(-1,1) 161s 161s elif c=='x': 161s s[axis,0] = sign 161s 161s elif c=='y': 161s s[axis,1] = sign 161s 161s elif c=='z': 161s s[axis,2] = sign 161s 161s else: 161s if inum==0: 161s m = int( c) 161s 161s if inum==1 and c!='/': 161s print( 'illegal num in symmetry xyz') 161s 161s 161s if inum==2: 161s n = int( c) 161s if n==5: 161s print( 'illegal translation in symmetry xyz') 161s 161s 161s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 161s 161s sign = 1 161s 161s 161s 161s inum = drel_runtime.aug_add(inum,1) 161s 161s 161s 161s 161s 161s SeitzFromJones = s 161s 161s 161s return SeitzFromJones 161s 161s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 161s def Symop (n,t,ciffile): 161s d = drel_runtime.drel_add(t,5) 161s 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])) 161s 161s 161s return Symop 161s 161s Set sub_subject to space_group_symop 161s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 161s def SymEquiv (c,x,ciffile): 161s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 161s 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)) 161s 161s 161s return SymEquiv 161s 161s All recursive calls will set allow_defaults to False 161s Recursion watch: call stack: ['model_site'] 161s Aliases for model_site: [] 161s **Tried pullbacks, obtained for MODEL {} 161s Executing function for model_site: 161s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 161s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33'] 161s _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'] 161s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 161s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 161s Executing function for _atom_site.fract_xyz: 161s _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)'] 161s _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)'] 161s _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)'] 161s Function passed variables 0.5505 0.6374 0.1605 161s Function passed variables 0.4009 0.5162 0.229 161s Function passed variables 0.2501 0.5707 0.6014 161s Function passed variables 0.417 0.693 0.4954 161s Function passed variables 0.3145 0.6704 0.6425 161s Function passed variables 0.2789 0.7488 0.8378 161s Function passed variables 0.3417 0.8529 0.8859 161s Function passed variables 0.4445 0.8778 0.7425 161s Function passed variables 0.4797 0.7975 0.5487 161s Function passed variables 0.4549 0.6092 0.2873 161s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 161s _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'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s 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']} 161s 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]] 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 161s Aliases for _atom_sites_cartn_transform.matrix: [] 161s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 161s Executing function for _atom_sites_cartn_transform.matrix: 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 161s Aliases for _atom_sites_cartn_transform.mat_11: [] 161s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 161s Executing function for _atom_sites_cartn_transform.mat_11: 161s _cell.length_a: is_value False provide_value True value '11.520(12)' 161s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 161s Multiply 11.52 and 0.9998942911478927 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 161s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 161s Executing function for _cell.reciprocal_angle_gamma: 161s _cell.angle_alpha: is_value False provide_value True value '90.00000' 161s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 161s Multiply 6.123233995736766e-17 and -0.014539825647274367 161s _cell.angle_gamma: is_value False provide_value True value '90.00000' 161s _cell.angle_alpha: is_value False provide_value True value '90.00000' 161s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 161s Multiply 1.0 and 0.9998942911478927 161s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 161s Multiply 11.518782234023725 and 1.0 161s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 161s Aliases for _atom_sites_cartn_transform.mat_12: [] 161s Executing function for _atom_sites_cartn_transform.mat_12: 161s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 161s Aliases for _atom_sites_cartn_transform.mat_13: [] 161s Executing function for _atom_sites_cartn_transform.mat_13: 161s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 161s Aliases for _atom_sites_cartn_transform.mat_21: [] 161s Executing function for _atom_sites_cartn_transform.mat_21: 161s _cell.length_a: is_value False provide_value True value '11.520(12)' 161s Multiply -1 and 11.52 161s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 161s Multiply -11.52 and 0.9998942911478927 161s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 161s Multiply -11.518782234023725 and -1.6081226496766364e-16 161s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 161s Aliases for _atom_sites_cartn_transform.mat_22: [] 161s Executing function for _atom_sites_cartn_transform.mat_22: 161s _cell.length_b: is_value False provide_value True value '11.210(11)' 161s _cell.angle_alpha: is_value False provide_value True value '90.00000' 161s Multiply 11.21 and 1.0 161s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 161s Aliases for _atom_sites_cartn_transform.mat_23: [] 161s Executing function for _atom_sites_cartn_transform.mat_23: 161s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 161s Aliases for _atom_sites_cartn_transform.mat_31: [] 161s Executing function for _atom_sites_cartn_transform.mat_31: 161s _cell.length_a: is_value False provide_value True value '11.520(12)' 161s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 161s Multiply 11.52 and -0.014539825647274367 161s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 161s Aliases for _atom_sites_cartn_transform.mat_32: [] 161s Executing function for _atom_sites_cartn_transform.mat_32: 161s _cell.length_b: is_value False provide_value True value '11.210(11)' 161s _cell.angle_alpha: is_value False provide_value True value '90.00000' 161s Multiply 11.21 and 6.123233995736766e-17 161s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 161s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 161s Aliases for _atom_sites_cartn_transform.mat_33: [] 161s Executing function for _atom_sites_cartn_transform.mat_33: 161s _cell.length_c: is_value False provide_value True value '4.920(5)' 161s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 161s 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]] 161s 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] 161s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 161s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 161s Executing function for _atom_site.type_symbol: 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s Function passed variables 'o1' 161s Function passed variables 'o2' 161s Function passed variables 'o3' 161s Function passed variables 'c1' 161s Function passed variables 'c2' 161s Function passed variables 'c3' 161s Function passed variables 'c4' 161s Function passed variables 'c5' 161s Function passed variables 'c6' 161s Function passed variables 'c7' 161s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 161s _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'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s 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']} 161s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s Keyed packet: ['o', 0, 15.999, 12.0] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 161s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 161s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 161s Derivation of _atom_type.radius_bond failed, None returned 161s Warning: no way of deriving item model_site, allow_defaults is False 161s All recursive calls will set allow_defaults to True 161s Recursion watch: call stack: ['model_site'] 161s Aliases for model_site: [] 161s **Tried pullbacks, obtained for MODEL {} 161s Executing function for model_site: 161s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 161s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 161s _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'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s Keyed packet: ['o', 0, 15.999, 12.0] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 161s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 161s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 161s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s 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']} 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 161s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 161s Executing function for _atom_type.radius_contact: 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s Function passed variables 0.74 161s Function passed variables 0.77 161s Function passed variables 0.37 161s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 161s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 161s Turning [0.74, 0.77, 0.37] into string 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s 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']} 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1']: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. 161s 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 161s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 161s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 161s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 161s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 161s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 161s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 161s _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'] 161s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 161s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 161s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 161s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 161s **Tried pullbacks, obtained for geom {} 161s Set _geom.bond_distance_min to derived value 0.2 161s 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]] 161s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 161s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 161s Set _geom.bond_distance_incr to derived value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 161s Aliases for _space_group_symop.r: [] 161s Executing function for _space_group_symop.r: 161s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 161s Aliases for _space_group_symop.seitz_matrix: [] 161s Executing function for _space_group_symop.seitz_matrix: 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s Function passed variables '+x,+y,+z' 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Function passed variables '1/2-x,1/2+y,-z' 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Function passed variables '-x,-y,-z' 161s Multiply -1 and 1 161s Multiply -1 and 1 161s Multiply -1 and 1 161s Function passed variables '1/2+x,1/2-y,+z' 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply 1 and 1 161s Multiply -1 and 1 161s Multiply 1 and 1 161s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 161s _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'] 161s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 161s 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']} 161s 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]]] 161s 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]] 161s 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]] 161s 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]] 161s 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]] 161s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 161s _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'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s 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']} 161s 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]]] 161s 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]) 161s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 161s Aliases for _space_group_symop.t: [] 161s Executing function for _space_group_symop.t: 161s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 161s Function passed variables array([[1., 0., 0., 0.], 161s [0., 1., 0., 0.], 161s [0., 0., 1., 0.], 161s [0., 0., 0., 1.]]) 161s Function passed variables array([[-1. , 0. , 0. , 0.5], 161s [ 0. , 1. , 0. , 0.5], 161s [ 0. , 0. , -1. , 0. ], 161s [ 0. , 0. , 0. , 1. ]]) 161s Function passed variables array([[-1., 0., 0., 0.], 161s [ 0., -1., 0., 0.], 161s [ 0., 0., -1., 0.], 161s [ 0., 0., 0., 1.]]) 161s Function passed variables array([[ 1. , 0. , 0. , 0.5], 161s [ 0. , -1. , 0. , 0.5], 161s [ 0. , 0. , 1. , 0. ], 161s [ 0. , 0. , 0. , 1. ]]) 161s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 161s _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'] 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s 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']} 161s 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]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s 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]] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., 1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[-1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[ 1., 0., 0.], 161s [ 0., -1., 0.], 161s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 161s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 161s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 161s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 161s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 161s _geom.bond_distance_incr: is_value True provide_value True value 0.2 161s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 161s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 161s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 161s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 161s Multiply array([[1., 0., 0.], 161s [0., 1., 0.], 161s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 161s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s 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]] 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 162s _geom.bond_distance_incr: is_value True provide_value True value 0.2 162s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 162s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 162s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Multiply array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 162s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 162s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 162s Adding _model_site.label, found pre-existing names: [] 162s _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'] 162s _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'] 162s _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'] 162s 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']} 162s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 162s _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'] 162s _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'] 162s 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']} 162s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 162s _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'] 162s _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]] 162s 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']} 162s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 162s _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'] 162s _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]] 162s 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']} 162s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 162s _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]] 162s _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] 162s 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']} 162s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.cartn_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz'] 162s _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]] 162s _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] 162s 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']} 162s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.fract_xyz'] 162s _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] 162s 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 162s _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] 162s 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']} 162s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.index', '_model_site.fract_xyz'] 162s _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] 162s 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 162s _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] 162s 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']} 162s Fixing item order for [] 162s 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]} 162s **Updated block: 162s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 162s _chemical_formula.weight: is_value False provide_value False value '132.07' 162s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 162s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 162s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 162s _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'] 162s _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]]] 162s _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]]] 162s _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]] 162s _cell.length_a: is_value False provide_value False value '11.520(12)' 162s _cell.length_b: is_value False provide_value False value '11.210(11)' 162s _cell.length_c: is_value False provide_value False value '4.920(5)' 162s _cell.angle_alpha: is_value False provide_value False value '90.00000' 162s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 162s _cell.angle_gamma: is_value False provide_value False value '90.00000' 162s _cell.volume: is_value False provide_value False value '635.3' 162s _cell.formula_units_z: is_value False provide_value False value '4' 162s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 162s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 162s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 162s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 162s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 162s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 162s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 162s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 162s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 162s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 162s Turning [0.74, 0.77, 0.37] into string 162s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 162s Turning [1.99, 2.02, 1.62] into string 162s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 162s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 162s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 162s _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'] 162s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)']. 162s _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)'] 162s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s _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'] 162s _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]] 162s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 162s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 162s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 162s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 162s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 162s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 162s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 162s Turning 90.00000000000001 into string 162s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 162s Turning 11.518782234023725 into string 162s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 162s Turning 0.0 into string 162s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 162s Turning 0.0 into string 162s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 162s Turning 1.8523614607226397e-15 into string 162s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 162s Turning 11.21 into string 162s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 162s Turning 0.0 into string 162s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 162s Turning -0.1674987914566007 into string 162s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 162s Turning 6.864145309220915e-16 into string 162s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 162s Turning 4.92 into string 162s _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]] 162s _geom.bond_distance_min: is_value True provide_value False value 0.2 162s Turning 0.2 into string 162s _geom.bond_distance_incr: is_value True provide_value False value 0.2 162s Turning 0.2 into string 162s _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'] 162s _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'] 162s _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]] 162s _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]] 162s _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] 162s 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 162s _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] 162s 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 162s _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] 162s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 162s _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] 162s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 162s 162s _chemical_formula.sum 'C7 H6 O3' 162s _chemical_formula.weight 132.07 162s _space_group.crystal_system monoclinic 162s _space_group.name_H-M_full P_1_21/a_1 162s _space_group.name_Hall -p_2yab 162s loop_ 162s _space_group_symop.operation_xyz 162s _space_group_symop.seitz_matrix 162s _space_group_symop.r 162s _space_group_symop.t 162s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 162s [0.0 1.0 0.0 0.0] 162s [0.0 0.0 1.0 0.0] 162s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 162s [0.0 1.0 0.0] 162s [0.0 0.0 1.0]] [0.0 0.0 0.0] 162s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 162s [0.0 1.0 0.0 0.5] 162s [0.0 0.0 -1.0 0.0] 162s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 162s [0.0 1.0 0.0] 162s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 162s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 162s [0.0 -1.0 0.0 0.0] 162s [0.0 0.0 -1.0 0.0] 162s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 162s [0.0 -1.0 0.0] 162s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 162s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 162s [0.0 -1.0 0.0 0.5] 162s [0.0 0.0 1.0 0.0] 162s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 162s [0.0 -1.0 0.0] 162s [0.0 0.0 1.0]] [0.5 0.5 0.0] 162s _cell.length_a 11.520(12) 162s _cell.length_b 11.210(11) 162s _cell.length_c 4.920(5) 162s _cell.angle_alpha 90.00000 162s _cell.angle_beta 90.8331(5) 162s _cell.angle_gamma 90.00000 162s _cell.volume 635.3 162s _cell.formula_units_Z 4 162s _exptl_crystal.density_diffrn 1.444 162s _exptl_crystal.density_meas 1.234 162s _diffrn_radiation.type 'Cu K\a' 162s loop_ 162s _diffrn_radiation_wavelength.id 162s _diffrn_radiation_wavelength.value 162s lambda1 1.5418 162s loop_ 162s _atom_type.symbol 162s _atom_type.oxidation_number 162s _atom_type.atomic_mass 162s _atom_type.number_in_cell 162s _atom_type.radius_bond 162s _atom_type.radius_contact 162s O 0 15.999 12 0.74 1.99 162s C 0 12.011 28 0.77 2.02 162s H 0 1.008 24 0.37 1.62 162s loop_ 162s _atom_type_scat.symbol 162s _atom_type_scat.dispersion_real 162s _atom_type_scat.dispersion_imag 162s _atom_type_scat.source 162s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 162s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 162s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 162s loop_ 162s _atom_site.label 162s _atom_site.fract_x 162s _atom_site.fract_y 162s _atom_site.fract_z 162s _atom_site.U_iso_or_equiv 162s _atom_site.adp_type 162s _atom_site.occupancy 162s _atom_site.fract_xyz 162s _atom_site.type_symbol 162s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 162s [0.5505 0.6374 0.1605] o 162s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 162s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 162s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 162s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 162s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 162s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 162s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 162s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 162s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 162s loop_ 162s _atom_site_aniso.label 162s _atom_site_aniso.U_11 162s _atom_site_aniso.U_22 162s _atom_site_aniso.U_33 162s _atom_site_aniso.U_12 162s _atom_site_aniso.U_13 162s _atom_site_aniso.U_23 162s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 162s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 162s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 162s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 162s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 162s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 162s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 162s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 162s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 162s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 162s loop_ 162s _refln.index_h 162s _refln.index_k 162s _refln.index_l 162s _refln.F_meas 162s _refln.F_calc 162s 0 0 3 26.557 23.993 162s 0 1 1 33.109 32.058 162s 1 1 1 9.008 6.604 162s _cell.reciprocal_angle_gamma 90.00000000000001 162s _atom_sites_cartn_transform.mat_11 11.518782234023725 162s _atom_sites_cartn_transform.mat_12 0.0 162s _atom_sites_cartn_transform.mat_13 0.0 162s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 162s _atom_sites_cartn_transform.mat_22 11.21 162s _atom_sites_cartn_transform.mat_23 0.0 162s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 162s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 162s _atom_sites_cartn_transform.mat_33 4.92 162s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 162s [1.8523614607226397e-15 11.21 0.0] 162s [-0.1674987914566007 6.864145309220915e-16 162s 4.92]] 162s _geom.bond_distance_min 0.2 162s _geom.bond_distance_incr 0.2 162s loop_ 162s _model_site.label 162s _model_site.symop 162s _model_site.fract_xyz 162s _model_site.Cartn_xyz 162s _model_site.radius_bond 162s _model_site.radius_contact 162s _model_site.index 162s _model_site.mole_index 162s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 162s 7.145254000000001 162s 0.6974519153031418] 0.74 1.99 162s 1 1 162s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 162s 1.3373207997663927] 0.77 2.02 2 1 162s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 162s 1.0595297345050492] 0.74 1.99 3 1 162s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 162s 2.367521003962598] 0.77 2.02 4 1 162s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 162s 3.1084216300868994] 0.77 2.02 5 1 162s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 162s 2.619254829738269] 0.77 2.02 6 1 162s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 162s 2.916996552256705] 0.74 1.99 7 1 162s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 162s 4.075260587062754] 0.77 2.02 8 1 162s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 162s 3.578646787197542] 0.77 2.02 9 1 162s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 162s 4.30139366295928] 0.77 2.02 10 1 162s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 162s 1.0595297345050492] 0.74 1.99 11 2 162s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 162s 2.916996552256705] 0.74 1.99 12 3 162s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 162s 2.367521003962598] 0.77 2.02 13 4 162s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 162s 3.1084216300868994] 0.77 2.02 14 5 162s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 162s 4.075260587062754] 0.77 2.02 15 6 162s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 162s 4.30139366295928] 0.77 2.02 16 7 162s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 162s 3.578646787197542] 0.77 2.02 17 8 162s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 162s 2.619254829738269] 0.77 2.02 18 9 162s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 164s 1.3373207997663927] 0.77 2.02 19 10 164s CIF_CORE3.0.06 is a DDLm dictionary 164s Import mode All applied to following frames 164s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 164s TEMPL_ATTR1.4.08 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 164s COM_VAL1.4.05 is a DDLm dictionary 164s Import mode All applied to following frames 164s [] 164s Loopable cats:[] 164s Expansion list:{} 164s Expansion cat/obj values: {} 164s Keys for categories{} 164s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 164s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 164s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 164s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 164s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 164s Doing full dictionary initialisation 164s Target id: _geom_bond.distance 164s Found explicit loop category alias: b for geom_bond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _atom_sites_cartn_transform.mat_23 164s Target id: _refln.d_spacing 164s Target id: _atom_sites_cartn_transform.mat_22 164s Target id: _model_site.type_symbol 164s Target id: _refln.b_calc 164s Target id: _cell.vector_b 164s Target id: _diffrn_orient_refln.hkl 164s Found explicit loop category alias: a for diffrn_orient_refln 164s Target id: _diffrn_reflns.limit_min 164s Found explicit loop category alias: t for diffrn_reflns 164s Target id: _cell.reciprocal_angle_gamma 164s Found explicit loop category alias: c for cell 164s Target id: _cell.vector_c 164s Target id: _atom_sites_cartn_transform.mat_13 164s Target id: _atom_sites_fract_transform.matrix 164s Found explicit loop category alias: a for atom_sites_fract_transform 164s Target id: _space_group.crystal_system 164s Target id: _refln.f_squared_meas 164s Target id: _refine_diff.density_min 164s Target id: _atom_type_scat.hi_ang_fox_coeffs 164s Found explicit loop category alias: t for atom_type_scat 164s Target id: atom_type 164s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 164s typelist = list() 164s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 164s if type not in typelist: 164s typelist = drel_runtime.aug_append(typelist,type) 164s 164s 164s 164s for type in copy(typelist): 164s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 164s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 164s 164s 164s 164s Target id: _diffrn_orient_matrix.ubij 164s Found explicit loop category alias: o for diffrn_orient_matrix 164s Target id: _space_group_symop.rt 164s Target id: _model_site.radius_contact 164s Found explicit loop category alias: m for model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Target id: _space_group_symop.t 164s Target id: _atom_sites_cartn_transform.vector 164s Target id: _refln.f_meas 164s Target id: _atom_sites_cartn_transform.mat_31 164s Target id: _cell.atomic_mass 164s Target id: _refln.f_calc 164s Target id: _refln.intensity_calc 164s Target id: _space_group_symop.id 164s Target id: _atom_sites_fract_transform.vector 164s Found explicit loop category alias: t for atom_sites_fract_transform 164s Target id: _reflns.limit_max 164s Found explicit loop category alias: t for reflns 164s Target id: _cell.volume 164s Found explicit loop category alias: c for cell 164s Target id: _model_site.cartn_xyz 164s Found explicit loop category alias: m for model_site 164s Target id: _cell.reciprocal_orthogonal_matrix 164s Target id: _atom_site.tensor_beta 164s Found explicit loop category alias: a for atom_site 164s Target id: _refine_ls.r_factor_all 164s Target id: _exptl_crystal.density_diffrn 164s Target id: _atom_site.cartn_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _atom_sites_cartn_transform.mat_33 164s Target id: _diffrn_reflns_transf_matrix.tij 164s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 164s Target id: _atom_site.fract_xyz 164s Found explicit loop category alias: a for atom_site 164s Target id: _cell.convert_uiso_to_uij 164s Found explicit loop category alias: c for cell 164s Target id: geom_contact 164s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 164s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 164s 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for __pi2 in __loop_range2: 164s if ciffile["_model_site.symop"][__pi2]!='1_555': 164s continue 164s 164s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 164s 164s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 164s 164s label = ciffile["_model_site.label"][__pi2] 164s 164s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range3: 164s 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]) 164s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 164s tran = list( StarList([i,j,k])) 164s bxyz = drel_runtime.drel_add(axyz,tran) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 164s 164s if dradc: 164s continue 164s 164s 164s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 164s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 164s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 164s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _atom_site_aniso.type_symbol 164s Target id: _space_group.multiplicity 164s Target id: _atom_sites_cartn_transform.mat_11 164s Target id: _reflns_shell.d_res_limits 164s Found explicit loop category alias: s for reflns_shell 164s Target id: _cell_measurement_refln.hkl 164s Found explicit loop category alias: c for cell_measurement_refln 164s Target id: _cell.reciprocal_angle_beta 164s Found explicit loop category alias: c for cell 164s Target id: _refln.b_meas 164s Target id: _cell.orthogonal_matrix 164s Found explicit loop category alias: c for cell 164s Target id: _model_site.adp_matrix_beta 164s Found explicit loop category alias: m for model_site 164s Set sub_subject to atom_site 164s Set sub_subject to space_group_symop 164s Target id: _refln.hkl 164s Found explicit loop category alias: r for refln 164s Target id: _atom_type_scat.dispersion_real 164s Found explicit loop category alias: q for atom_type_scat 164s Target id: _geom_hbond.distance_ha 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _display_colour.rgb 164s Found explicit loop category alias: c for display_colour 164s Target id: _cell.reciprocal_length_c 164s Target id: _refln.a_calc 164s Target id: _diffrn_reflns.limit_max 164s Found explicit loop category alias: t for diffrn_reflns 164s Target id: _cell.reciprocal_vector_a 164s Found explicit loop category alias: c for cell 164s Target id: _geom_hbond.distance_dh 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _geom_angle.value 164s Found explicit loop category alias: a for geom_angle 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: geom_bond 164s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 164s 164s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 164s 164s 164s 164s 164s 164s 164s Target id: _geom_hbond.distance_da 164s Found explicit loop category alias: g for geom_hbond 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: _atom_type_scat.dispersion_imag 164s Found explicit loop category alias: q for atom_type_scat 164s Target id: _geom_contact.distance 164s Found explicit loop category alias: c for geom_contact 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_site 164s Target id: geom_angle 164s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 164s dmin = ciffile['_geom.bond_distance_min'] 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for i in __loop_range1: 164s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for j in __loop_range2: 164s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 164s continue 164s 164s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d1 = numpy.linalg.norm( v1) 164s 164s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 164s continue 164s 164s 164s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 164s 164s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_model_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range3 = range(len(ciffile[__pycitems[0]])) 164s __loop_range3 = [a for a in __loop_range3 if a > j] 164s for k in __loop_range3: 164s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 164s continue 164s 164s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 164s 164s d2 = numpy.linalg.norm( v2) 164s 164s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 164s continue 164s 164s 164s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 164s 164s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 164s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 164s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 164s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 164s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 164s 164s 164s 164s 164s 164s 164s 164s 164s Target id: _cell.reciprocal_metric_tensor 164s Found explicit loop category alias: c for cell 164s Target id: _cell.reciprocal_vector_b 164s Found explicit loop category alias: c for cell 164s Target id: _atom_site.type_symbol 164s Target id: _atom_site_aniso.matrix_u 164s Found explicit loop category alias: a for atom_site_aniso 164s Target id: _exptl_crystal_face.hkl 164s Found explicit loop category alias: f for exptl_crystal_face 164s Target id: _atom_type.number_in_cell 164s Found explicit loop category alias: t for atom_type 164s Target id: _refln.a_meas 164s Target id: _refln.form_factor_table 164s Found explicit loop category alias: r for refln 164s Target id: _cell.vector_a 164s Target id: _model_site.adp_eigen_system 164s Target id: geom_torsion 164s Syntax error at position 1410, line 15694 token =, value = 164s Surrounding text: .atom_site_label_1 = m1.label 164s .atom_site_label_2 *= m2.label 164s .atom_site_label_3 = m3.label 164s 164s Syntax error in method for geom_torsion; leaving as is 164s ("", 'SyntaxError()') 164s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 164s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 164s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 164s tok = call_errorfunc(self.errorfunc, errtoken, self) 164s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 164s r = errorfunc(token) 164s ^^^^^^^^^^^^^^^^ 164s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 164s raise SyntaxError 164s None 164s Target id: _atom_sites_cartn_transform.mat_21 164s Target id: _cell.reciprocal_angle_alpha 164s Found explicit loop category alias: c for cell 164s Target id: _refln.f_squared_calc 164s Target id: _space_group_symop.seitz_matrix 164s Target id: _atom_sites_cartn_transform.matrix 164s Target id: model_site 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s Found category used as item tag: subscribing 164s Set sub_subject to atom_type 164s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 164s atomlist = list() 164s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_atom_site.label'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range1 = range(len(ciffile[__pycitems[0]])) 164s for __pi1 in __loop_range1: 164s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 164s 164s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 164s 164s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 164s 164s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 164s 164s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 164s 164s 164s molelist = list() 164s dmin = ciffile['_geom.bond_distance_min'] 164s m = 0 164s n = 0 164s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 164s if m1!=0: 164s continue 164s 164s m = drel_runtime.aug_add(m,1) 164s 164s n = drel_runtime.aug_add(n,1) 164s 164s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 164s 164s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 164s 164s while True: 164s connect = "no" 164s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 164s if m2!=m: 164s continue 164s 164s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 164s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 164s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 164s print('names in cat = %s' % repr(__pyallitems)) 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('names in cat -> %s' % repr(__pycitems)) 164s if len(__pycitems)==0: 164s __pydummy = ciffile['_space_group_symop.id'] 164s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 164s print('After category creation, names in cat ->' + repr(__pycitems)) 164s 164s __loop_range2 = range(len(ciffile[__pycitems[0]])) 164s for ns in __loop_range2: 164s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 164s bxyz,tran = Closest( axyz,a2,ciffile) 164s 164s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 164s 164s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 164s 164s 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 }"] 165s 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 }"] 165s 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 }"] 165s 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 }'] 165s 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 }'] 165s 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 }"] 165s 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 }'] 165s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 165s def AtomType (s,ciffile): 165s m = len( s) 165s n = 1 165s 165s if m>1 and s[1] not in '0123456789': 165s n = 2 165s 165s 165s if m>2 and s[2] in '+-': 165s n = 3 165s 165s 165s if m>3 and s[3] in '+-': 165s n = 4 165s 165s 165s AtomType = s[0:n] 165s 165s 165s return AtomType 165s 165s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 165s def SymLat (s,ciffile): 165s if s[0]==' ': 165s v = StarList([5,5,5]) 165s 165s else: 165s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 165s 165s SymLat = numpy.subtract(v,5) 165s 165s 165s return SymLat 165s 165s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 165s def SymKey (s,ciffile): 165s if s=='.': 165s n = 1 165s 165s else: 165s n = int( s[0]) 165s 165s SymKey = n 165s 165s 165s return SymKey 165s 165s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 165s def Closest (v,w,ciffile): 165s d = numpy.subtract(v,w) 165s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 165s 165s Closest = list( [drel_runtime.drel_add(v,t),t]) 165s 165s 165s return Closest 165s 165s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 165s def SeitzFromJones (j,ciffile): 165s joneschrs = "123456xyz/,+- " 165s 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') 165s 165s axis = 0 165s 165s sign = 1 165s 165s inum = 0 165s 165s for i in range(0,numpy.subtract(len( j),1)+1,1): 165s c = j[i] 165s if c not in joneschrs: 165s print( 'illegal char in symmetry xyz') 165s 165s 165s if c==' ': 165s continue 165s 165s 165s if c==',': 165s axis = drel_runtime.aug_add(axis,1) 165s inum = 0 165s 165s sign = 1 165s 165s 165s elif c=='+': 165s sign = drel_runtime.drel_dot(+1,1) 165s 165s elif c=='-': 165s sign = drel_runtime.drel_dot(-1,1) 165s 165s elif c=='x': 165s s[axis,0] = sign 165s 165s elif c=='y': 165s s[axis,1] = sign 165s 165s elif c=='z': 165s s[axis,2] = sign 165s 165s else: 165s if inum==0: 165s m = int( c) 165s 165s if inum==1 and c!='/': 165s print( 'illegal num in symmetry xyz') 165s 165s 165s if inum==2: 165s n = int( c) 165s if n==5: 165s print( 'illegal translation in symmetry xyz') 165s 165s 165s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 165s 165s sign = 1 165s 165s 165s 165s inum = drel_runtime.aug_add(inum,1) 165s 165s 165s 165s 165s 165s SeitzFromJones = s 165s 165s 165s return SeitzFromJones 166s . 166s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 166s def Symop (n,t,ciffile): 166s d = drel_runtime.drel_add(t,5) 166s 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])) 166s 166s 166s return Symop 166s 166s Set sub_subject to space_group_symop 166s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 166s def SymEquiv (c,x,ciffile): 166s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 166s 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)) 166s 166s 166s return SymEquiv 166s 166s _cell.volume: is_value False provide_value False value '635.3' 166s All recursive calls will set allow_defaults to False 166s Recursion watch: call stack: ['_cell.volume'] 166s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 166s Executing function for _cell.volume: 166s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 166s Aliases for _cell.vector_a: [] 166s Executing function for _cell.vector_a: 166s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 166s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 166s Executing function for _cell.orthogonal_matrix: 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 11.52 and 0.9998942911478927 166s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 166s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 166s Executing function for _cell.reciprocal_angle_gamma: 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 6.123233995736766e-17 and -0.014539825647274367 166s _cell.angle_gamma: is_value False provide_value True value '90.00000' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 1.0 and 0.9998942911478927 166s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 166s Multiply 11.518782234023725 and 1.0 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s Multiply -1 and 11.52 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply -11.52 and 0.9998942911478927 166s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 166s Multiply -11.518782234023725 and -1.6081226496766364e-16 166s _cell.length_b: is_value False provide_value True value '11.210(11)' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s Multiply 11.21 and 1.0 166s _cell.length_a: is_value False provide_value True value '11.520(12)' 166s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 166s Multiply 11.52 and -0.014539825647274367 166s _cell.length_b: is_value False provide_value True value '11.210(11)' 166s _cell.angle_alpha: is_value False provide_value True value '90.00000' 166s Multiply 11.21 and 6.123233995736766e-17 166s _cell.length_c: is_value False provide_value True value '4.920(5)' 166s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 166s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 166s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 166s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 166s Aliases for _cell.vector_b: [] 166s Executing function for _cell.vector_b: 166s _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]] 166s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 166s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 166s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 166s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 166s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 166s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 166s Executing function for _cell.vector_c: 166s _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]] 166s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 166s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 166s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 166s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 166s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 166s Set _cell.volume to derived value 635.2977003095574 166s Result: 635.2977003095574 Target: '635.3' 166s CIF_CORE3.0.06 is a DDLm dictionary 166s Import mode All applied to following frames 166s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 166s TEMPL_ATTR1.4.08 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 166s COM_VAL1.4.05 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:[] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{} 166s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 166s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 166s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 166s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 167s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 167s Doing full dictionary initialisation 167s Target id: _geom_bond.distance 167s Found explicit loop category alias: b for geom_bond 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: _atom_sites_cartn_transform.mat_23 167s Target id: _refln.d_spacing 167s Target id: _atom_sites_cartn_transform.mat_22 167s Target id: _model_site.type_symbol 167s Target id: _refln.b_calc 167s Target id: _cell.vector_b 167s Target id: _diffrn_orient_refln.hkl 167s Found explicit loop category alias: a for diffrn_orient_refln 167s Target id: _diffrn_reflns.limit_min 167s Found explicit loop category alias: t for diffrn_reflns 167s Target id: _cell.reciprocal_angle_gamma 167s Found explicit loop category alias: c for cell 167s Target id: _cell.vector_c 167s Target id: _atom_sites_cartn_transform.mat_13 167s Target id: _atom_sites_fract_transform.matrix 167s Found explicit loop category alias: a for atom_sites_fract_transform 167s Target id: _space_group.crystal_system 167s Target id: _refln.f_squared_meas 167s Target id: _refine_diff.density_min 167s Target id: _atom_type_scat.hi_ang_fox_coeffs 167s Found explicit loop category alias: t for atom_type_scat 167s Target id: atom_type 167s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 167s typelist = list() 167s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_atom_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for __pi1 in __loop_range1: 167s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 167s if type not in typelist: 167s typelist = drel_runtime.aug_append(typelist,type) 167s 167s 167s 167s for type in copy(typelist): 167s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 167s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 167s 167s 167s 167s Target id: _diffrn_orient_matrix.ubij 167s Found explicit loop category alias: o for diffrn_orient_matrix 167s Target id: _space_group_symop.rt 167s Target id: _model_site.radius_contact 167s Found explicit loop category alias: m for model_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_type 167s Target id: _space_group_symop.t 167s Target id: _atom_sites_cartn_transform.vector 167s Target id: _refln.f_meas 167s Target id: _atom_sites_cartn_transform.mat_31 167s Target id: _cell.atomic_mass 167s Target id: _refln.f_calc 167s Target id: _refln.intensity_calc 167s Target id: _space_group_symop.id 167s Target id: _atom_sites_fract_transform.vector 167s Found explicit loop category alias: t for atom_sites_fract_transform 167s Target id: _reflns.limit_max 167s Found explicit loop category alias: t for reflns 167s Target id: _cell.volume 167s Found explicit loop category alias: c for cell 167s Target id: _model_site.cartn_xyz 167s Found explicit loop category alias: m for model_site 167s Target id: _cell.reciprocal_orthogonal_matrix 167s Target id: _atom_site.tensor_beta 167s Found explicit loop category alias: a for atom_site 167s Target id: _refine_ls.r_factor_all 167s Target id: _exptl_crystal.density_diffrn 167s Target id: _atom_site.cartn_xyz 167s Found explicit loop category alias: a for atom_site 167s Target id: _atom_sites_cartn_transform.mat_33 167s Target id: _diffrn_reflns_transf_matrix.tij 167s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 167s Target id: _atom_site.fract_xyz 167s Found explicit loop category alias: a for atom_site 167s Target id: _cell.convert_uiso_to_uij 167s Found explicit loop category alias: c for cell 167s Target id: geom_contact 167s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for __pi1 in __loop_range1: 167s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 167s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 167s 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range2 = range(len(ciffile[__pycitems[0]])) 167s for __pi2 in __loop_range2: 167s if ciffile["_model_site.symop"][__pi2]!='1_555': 167s continue 167s 167s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 167s 167s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 167s 167s label = ciffile["_model_site.label"][__pi2] 167s 167s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_space_group_symop.id'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range3 = range(len(ciffile[__pycitems[0]])) 167s for ns in __loop_range3: 167s 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]) 167s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 167s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 167s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 167s tran = list( StarList([i,j,k])) 167s bxyz = drel_runtime.drel_add(axyz,tran) 167s 167s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 167s 167s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 167s 167s if dradc: 167s continue 167s 167s 167s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 167s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 167s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 167s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 167s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 167s 167s 167s 167s 167s 167s 167s 167s 167s 167s 167s 167s 167s Target id: _atom_site_aniso.type_symbol 167s Target id: _space_group.multiplicity 167s Target id: _atom_sites_cartn_transform.mat_11 167s Target id: _reflns_shell.d_res_limits 167s Found explicit loop category alias: s for reflns_shell 167s Target id: _cell_measurement_refln.hkl 167s Found explicit loop category alias: c for cell_measurement_refln 167s Target id: _cell.reciprocal_angle_beta 167s Found explicit loop category alias: c for cell 167s Target id: _refln.b_meas 167s Target id: _cell.orthogonal_matrix 167s Found explicit loop category alias: c for cell 167s Target id: _model_site.adp_matrix_beta 167s Found explicit loop category alias: m for model_site 167s Set sub_subject to atom_site 167s Set sub_subject to space_group_symop 167s Target id: _refln.hkl 167s Found explicit loop category alias: r for refln 167s Target id: _atom_type_scat.dispersion_real 167s Found explicit loop category alias: q for atom_type_scat 167s Target id: _geom_hbond.distance_ha 167s Found explicit loop category alias: g for geom_hbond 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: _display_colour.rgb 167s Found explicit loop category alias: c for display_colour 167s Target id: _cell.reciprocal_length_c 167s Target id: _refln.a_calc 167s Target id: _diffrn_reflns.limit_max 167s Found explicit loop category alias: t for diffrn_reflns 167s Target id: _cell.reciprocal_vector_a 167s Found explicit loop category alias: c for cell 167s Target id: _geom_hbond.distance_dh 167s Found explicit loop category alias: g for geom_hbond 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: _geom_angle.value 167s Found explicit loop category alias: a for geom_angle 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: geom_bond 167s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 167s dmin = ciffile['_geom.bond_distance_min'] 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for i in __loop_range1: 167s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range2 = range(len(ciffile[__pycitems[0]])) 167s for j in __loop_range2: 167s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 167s continue 167s 167s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 167s 167s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 167s continue 167s 167s 167s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 167s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 167s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 167s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 167s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 167s 167s 167s 167s 167s 167s 167s Target id: _geom_hbond.distance_da 167s Found explicit loop category alias: g for geom_hbond 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: _atom_type_scat.dispersion_imag 167s Found explicit loop category alias: q for atom_type_scat 167s Target id: _geom_contact.distance 167s Found explicit loop category alias: c for geom_contact 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_site 167s Target id: geom_angle 167s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 167s dmin = ciffile['_geom.bond_distance_min'] 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for i in __loop_range1: 167s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range2 = range(len(ciffile[__pycitems[0]])) 167s for j in __loop_range2: 167s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 167s continue 167s 167s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 167s 167s d1 = numpy.linalg.norm( v1) 167s 167s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 167s continue 167s 167s 167s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 167s 167s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_model_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range3 = range(len(ciffile[__pycitems[0]])) 167s __loop_range3 = [a for a in __loop_range3 if a > j] 167s for k in __loop_range3: 167s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 167s continue 167s 167s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 167s 167s d2 = numpy.linalg.norm( v2) 167s 167s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 167s continue 167s 167s 167s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 167s 167s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 167s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 167s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 167s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 167s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 167s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 167s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 167s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 167s 167s 167s 167s 167s 167s 167s 167s 167s Target id: _cell.reciprocal_metric_tensor 167s Found explicit loop category alias: c for cell 167s Target id: _cell.reciprocal_vector_b 167s Found explicit loop category alias: c for cell 167s Target id: _atom_site.type_symbol 167s Target id: _atom_site_aniso.matrix_u 167s Found explicit loop category alias: a for atom_site_aniso 167s Target id: _exptl_crystal_face.hkl 167s Found explicit loop category alias: f for exptl_crystal_face 167s Target id: _atom_type.number_in_cell 167s Found explicit loop category alias: t for atom_type 167s Target id: _refln.a_meas 167s Target id: _refln.form_factor_table 167s Found explicit loop category alias: r for refln 167s Target id: _cell.vector_a 167s Target id: _model_site.adp_eigen_system 167s Target id: geom_torsion 167s Syntax error at position 1410, line 21748 token =, value = 167s Surrounding text: .atom_site_label_1 = m1.label 167s .atom_site_label_2 *= m2.label 167s .atom_site_label_3 = m3.label 167s 167s Syntax error in method for geom_torsion; leaving as is 167s ("", 'SyntaxError()') 167s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 167s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 167s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 167s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 167s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 167s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 167s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 167s tok = call_errorfunc(self.errorfunc, errtoken, self) 167s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 167s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 167s r = errorfunc(token) 167s ^^^^^^^^^^^^^^^^ 167s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 167s raise SyntaxError 167s None 167s Target id: _atom_sites_cartn_transform.mat_21 167s Target id: _cell.reciprocal_angle_alpha 167s Found explicit loop category alias: c for cell 167s Target id: _refln.f_squared_calc 167s Target id: _space_group_symop.seitz_matrix 167s Target id: _atom_sites_cartn_transform.matrix 167s Target id: model_site 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_type 167s Found category used as item tag: subscribing 167s Set sub_subject to atom_type 167s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 167s atomlist = list() 167s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_atom_site.label'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range1 = range(len(ciffile[__pycitems[0]])) 167s for __pi1 in __loop_range1: 167s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 167s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 167s 167s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 167s 167s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 167s 167s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 167s 167s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 167s 167s 167s molelist = list() 167s dmin = ciffile['_geom.bond_distance_min'] 167s m = 0 167s n = 0 167s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 167s if m1!=0: 167s continue 167s 167s m = drel_runtime.aug_add(m,1) 167s 167s n = drel_runtime.aug_add(n,1) 167s 167s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 167s 167s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 167s 167s while True: 167s connect = "no" 167s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 167s if m2!=m: 167s continue 167s 167s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 167s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 167s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 167s print('names in cat = %s' % repr(__pyallitems)) 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('names in cat -> %s' % repr(__pycitems)) 167s if len(__pycitems)==0: 167s __pydummy = ciffile['_space_group_symop.id'] 167s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 167s print('After category creation, names in cat ->' + repr(__pycitems)) 167s 167s __loop_range2 = range(len(ciffile[__pycitems[0]])) 167s for ns in __loop_range2: 167s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 167s bxyz,tran = Closest( axyz,a2,ciffile) 167s 167s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 167s 167s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 167s 167s 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 }"] 167s 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 }"] 167s 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 }"] 167s 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 }'] 167s 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 }'] 167s 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 }"] 167s 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 }'] 167s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 167s def AtomType (s,ciffile): 167s m = len( s) 167s n = 1 167s 167s if m>1 and s[1] not in '0123456789': 167s n = 2 167s 167s 167s if m>2 and s[2] in '+-': 167s n = 3 167s 167s 167s if m>3 and s[3] in '+-': 167s n = 4 167s 167s 167s AtomType = s[0:n] 167s 167s 167s return AtomType 167s 167s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 167s def SymLat (s,ciffile): 167s if s[0]==' ': 167s v = StarList([5,5,5]) 167s 167s else: 167s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 167s 167s SymLat = numpy.subtract(v,5) 167s 167s 167s return SymLat 167s 167s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 167s def SymKey (s,ciffile): 167s if s=='.': 167s n = 1 167s 167s else: 167s n = int( s[0]) 167s 167s SymKey = n 167s 167s 167s return SymKey 167s 167s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 167s def Closest (v,w,ciffile): 167s d = numpy.subtract(v,w) 167s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 167s 167s Closest = list( [drel_runtime.drel_add(v,t),t]) 167s 167s 167s return Closest 167s 167s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 167s def SeitzFromJones (j,ciffile): 167s joneschrs = "123456xyz/,+- " 167s 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') 167s 167s axis = 0 167s 167s sign = 1 167s 167s inum = 0 167s 167s for i in range(0,numpy.subtract(len( j),1)+1,1): 167s c = j[i] 167s if c not in joneschrs: 167s print( 'illegal char in symmetry xyz') 167s 167s 167s if c==' ': 167s continue 167s 167s 167s if c==',': 167s axis = drel_runtime.aug_add(axis,1) 167s inum = 0 167s 167s sign = 1 167s 167s 167s elif c=='+': 167s sign = drel_runtime.drel_dot(+1,1) 167s 167s elif c=='-': 167s sign = drel_runtime.drel_dot(-1,1) 167s 167s elif c=='x': 167s s[axis,0] = sign 167s 167s elif c=='y': 167s s[axis,1] = sign 167s 167s elif c=='z': 167s s[axis,2] = sign 167s 167s else: 167s if inum==0: 167s m = int( c) 167s 167s if inum==1 and c!='/': 167s print( 'illegal num in symmetry xyz') 167s 167s 167s if inum==2: 167s n = int( c) 167s if n==5: 167s print( 'illegal translation in symmetry xyz') 167s 167s 167s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 167s 167s sign = 1 167s 167s 167s 167s inum = drel_runtime.aug_add(inum,1) 167s 167s 167s 167s 167s 167s SeitzFromJones = s 167s 167s 167s return SeitzFromJones 168s . 168s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 168s def Symop (n,t,ciffile): 168s d = drel_runtime.drel_add(t,5) 168s 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])) 168s 168s 168s return Symop 168s 168s Set sub_subject to space_group_symop 168s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 168s def SymEquiv (c,x,ciffile): 168s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 168s 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)) 168s 168s 168s return SymEquiv 168s 168s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 168s All recursive calls will set allow_defaults to False 168s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 168s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 168s Executing function for _exptl_crystal.density_diffrn: 168s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 168s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 168s Executing function for _cell.atomic_mass: 168s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 168s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.atomic_mass', '_atom_type.symbol'] 168s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 168s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 168s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 168s Multiply 12.0 and 15.999 168s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 168s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 168s Multiply 28.0 and 12.011 168s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 168s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 168s Multiply 24.0 and 1.008 168s Set _cell.atomic_mass to derived value 552.488 168s Multiply 1.6605 and 552.488 168s _cell.volume: is_value False provide_value True value '635.3' 168s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 168s Result: 1.4440521391468601 Target: '1.444' 168s CIF_CORE3.0.06 is a DDLm dictionary 168s Import mode All applied to following frames 169s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 169s TEMPL_ATTR1.4.08 is a DDLm dictionary 169s Import mode All applied to following frames 169s [] 169s Loopable cats:[] 169s Expansion list:{} 169s Expansion cat/obj values: {} 169s Keys for categories{} 169s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 169s COM_VAL1.4.05 is a DDLm dictionary 169s Import mode All applied to following frames 169s [] 169s Loopable cats:[] 169s Expansion list:{} 169s Expansion cat/obj values: {} 169s Keys for categories{} 169s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 169s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 169s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 169s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 169s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 169s Doing full dictionary initialisation 169s Target id: _geom_bond.distance 169s Found explicit loop category alias: b for geom_bond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _atom_sites_cartn_transform.mat_23 169s Target id: _refln.d_spacing 169s Target id: _atom_sites_cartn_transform.mat_22 169s Target id: _model_site.type_symbol 169s Target id: _refln.b_calc 169s Target id: _cell.vector_b 169s Target id: _diffrn_orient_refln.hkl 169s Found explicit loop category alias: a for diffrn_orient_refln 169s Target id: _diffrn_reflns.limit_min 169s Found explicit loop category alias: t for diffrn_reflns 169s Target id: _cell.reciprocal_angle_gamma 169s Found explicit loop category alias: c for cell 169s Target id: _cell.vector_c 169s Target id: _atom_sites_cartn_transform.mat_13 169s Target id: _atom_sites_fract_transform.matrix 169s Found explicit loop category alias: a for atom_sites_fract_transform 169s Target id: _space_group.crystal_system 169s Target id: _refln.f_squared_meas 169s Target id: _refine_diff.density_min 169s Target id: _atom_type_scat.hi_ang_fox_coeffs 169s Found explicit loop category alias: t for atom_type_scat 169s Target id: atom_type 169s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 169s typelist = list() 169s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_atom_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for __pi1 in __loop_range1: 169s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 169s if type not in typelist: 169s typelist = drel_runtime.aug_append(typelist,type) 169s 169s 169s 169s for type in copy(typelist): 169s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 169s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 169s 169s 169s 169s Target id: _diffrn_orient_matrix.ubij 169s Found explicit loop category alias: o for diffrn_orient_matrix 169s Target id: _space_group_symop.rt 169s Target id: _model_site.radius_contact 169s Found explicit loop category alias: m for model_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type 169s Target id: _space_group_symop.t 169s Target id: _atom_sites_cartn_transform.vector 169s Target id: _refln.f_meas 169s Target id: _atom_sites_cartn_transform.mat_31 169s Target id: _cell.atomic_mass 169s Target id: _refln.f_calc 169s Target id: _refln.intensity_calc 169s Target id: _space_group_symop.id 169s Target id: _atom_sites_fract_transform.vector 169s Found explicit loop category alias: t for atom_sites_fract_transform 169s Target id: _reflns.limit_max 169s Found explicit loop category alias: t for reflns 169s Target id: _cell.volume 169s Found explicit loop category alias: c for cell 169s Target id: _model_site.cartn_xyz 169s Found explicit loop category alias: m for model_site 169s Target id: _cell.reciprocal_orthogonal_matrix 169s Target id: _atom_site.tensor_beta 169s Found explicit loop category alias: a for atom_site 169s Target id: _refine_ls.r_factor_all 169s Target id: _exptl_crystal.density_diffrn 169s Target id: _atom_site.cartn_xyz 169s Found explicit loop category alias: a for atom_site 169s Target id: _atom_sites_cartn_transform.mat_33 169s Target id: _diffrn_reflns_transf_matrix.tij 169s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 169s Target id: _atom_site.fract_xyz 169s Found explicit loop category alias: a for atom_site 169s Target id: _cell.convert_uiso_to_uij 169s Found explicit loop category alias: c for cell 169s Target id: geom_contact 169s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for __pi1 in __loop_range1: 169s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 169s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 169s 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for __pi2 in __loop_range2: 169s if ciffile["_model_site.symop"][__pi2]!='1_555': 169s continue 169s 169s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 169s 169s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 169s 169s label = ciffile["_model_site.label"][__pi2] 169s 169s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_space_group_symop.id'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range3 = range(len(ciffile[__pycitems[0]])) 169s for ns in __loop_range3: 169s 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]) 169s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 169s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 169s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 169s tran = list( StarList([i,j,k])) 169s bxyz = drel_runtime.drel_add(axyz,tran) 169s 169s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 169s 169s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 169s 169s if dradc: 169s continue 169s 169s 169s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 169s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 169s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 169s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 169s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 169s 169s 169s 169s 169s 169s 169s 169s 169s 169s 169s 169s 169s Target id: _atom_site_aniso.type_symbol 169s Target id: _space_group.multiplicity 169s Target id: _atom_sites_cartn_transform.mat_11 169s Target id: _reflns_shell.d_res_limits 169s Found explicit loop category alias: s for reflns_shell 169s Target id: _cell_measurement_refln.hkl 169s Found explicit loop category alias: c for cell_measurement_refln 169s Target id: _cell.reciprocal_angle_beta 169s Found explicit loop category alias: c for cell 169s Target id: _refln.b_meas 169s Target id: _cell.orthogonal_matrix 169s Found explicit loop category alias: c for cell 169s Target id: _model_site.adp_matrix_beta 169s Found explicit loop category alias: m for model_site 169s Set sub_subject to atom_site 169s Set sub_subject to space_group_symop 169s Target id: _refln.hkl 169s Found explicit loop category alias: r for refln 169s Target id: _atom_type_scat.dispersion_real 169s Found explicit loop category alias: q for atom_type_scat 169s Target id: _geom_hbond.distance_ha 169s Found explicit loop category alias: g for geom_hbond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _display_colour.rgb 169s Found explicit loop category alias: c for display_colour 169s Target id: _cell.reciprocal_length_c 169s Target id: _refln.a_calc 169s Target id: _diffrn_reflns.limit_max 169s Found explicit loop category alias: t for diffrn_reflns 169s Target id: _cell.reciprocal_vector_a 169s Found explicit loop category alias: c for cell 169s Target id: _geom_hbond.distance_dh 169s Found explicit loop category alias: g for geom_hbond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _geom_angle.value 169s Found explicit loop category alias: a for geom_angle 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: geom_bond 169s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 169s dmin = ciffile['_geom.bond_distance_min'] 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for i in __loop_range1: 169s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for j in __loop_range2: 169s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 169s continue 169s 169s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 169s 169s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 169s continue 169s 169s 169s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 169s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 169s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 169s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 169s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 169s 169s 169s 169s 169s 169s 169s Target id: _geom_hbond.distance_da 169s Found explicit loop category alias: g for geom_hbond 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: _atom_type_scat.dispersion_imag 169s Found explicit loop category alias: q for atom_type_scat 169s Target id: _geom_contact.distance 169s Found explicit loop category alias: c for geom_contact 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_site 169s Target id: geom_angle 169s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 169s dmin = ciffile['_geom.bond_distance_min'] 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for i in __loop_range1: 169s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for j in __loop_range2: 169s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 169s continue 169s 169s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 169s 169s d1 = numpy.linalg.norm( v1) 169s 169s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 169s continue 169s 169s 169s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 169s 169s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_model_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range3 = range(len(ciffile[__pycitems[0]])) 169s __loop_range3 = [a for a in __loop_range3 if a > j] 169s for k in __loop_range3: 169s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 169s continue 169s 169s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 169s 169s d2 = numpy.linalg.norm( v2) 169s 169s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 169s continue 169s 169s 169s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 169s 169s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 169s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 169s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 169s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 169s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 169s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 169s 169s 169s 169s 169s 169s 169s 169s 169s Target id: _cell.reciprocal_metric_tensor 169s Found explicit loop category alias: c for cell 169s Target id: _cell.reciprocal_vector_b 169s Found explicit loop category alias: c for cell 169s Target id: _atom_site.type_symbol 169s Target id: _atom_site_aniso.matrix_u 169s Found explicit loop category alias: a for atom_site_aniso 169s Target id: _exptl_crystal_face.hkl 169s Found explicit loop category alias: f for exptl_crystal_face 169s Target id: _atom_type.number_in_cell 169s Found explicit loop category alias: t for atom_type 169s Target id: _refln.a_meas 169s Target id: _refln.form_factor_table 169s Found explicit loop category alias: r for refln 169s Target id: _cell.vector_a 169s Target id: _model_site.adp_eigen_system 169s Target id: geom_torsion 169s Syntax error at position 1410, line 27802 token =, value = 169s Surrounding text: .atom_site_label_1 = m1.label 169s .atom_site_label_2 *= m2.label 169s .atom_site_label_3 = m3.label 169s 169s Syntax error in method for geom_torsion; leaving as is 169s ("", 'SyntaxError()') 169s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 169s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 169s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 169s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 169s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 169s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 169s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 169s tok = call_errorfunc(self.errorfunc, errtoken, self) 169s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 169s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 169s r = errorfunc(token) 169s ^^^^^^^^^^^^^^^^ 169s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 169s raise SyntaxError 169s None 169s Target id: _atom_sites_cartn_transform.mat_21 169s Target id: _cell.reciprocal_angle_alpha 169s Found explicit loop category alias: c for cell 169s Target id: _refln.f_squared_calc 169s Target id: _space_group_symop.seitz_matrix 169s Target id: _atom_sites_cartn_transform.matrix 169s Target id: model_site 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type 169s Found category used as item tag: subscribing 169s Set sub_subject to atom_type 169s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 169s atomlist = list() 169s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_atom_site.label'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range1 = range(len(ciffile[__pycitems[0]])) 169s for __pi1 in __loop_range1: 169s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 169s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 169s 169s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 169s 169s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 169s 169s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 169s 169s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 169s 169s 169s molelist = list() 169s dmin = ciffile['_geom.bond_distance_min'] 169s m = 0 169s n = 0 169s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 169s if m1!=0: 169s continue 169s 169s m = drel_runtime.aug_add(m,1) 169s 169s n = drel_runtime.aug_add(n,1) 169s 169s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 169s 169s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 169s 169s while True: 169s connect = "no" 169s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 169s if m2!=m: 169s continue 169s 169s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 169s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 169s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 169s print('names in cat = %s' % repr(__pyallitems)) 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('names in cat -> %s' % repr(__pycitems)) 169s if len(__pycitems)==0: 169s __pydummy = ciffile['_space_group_symop.id'] 169s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 169s print('After category creation, names in cat ->' + repr(__pycitems)) 169s 169s __loop_range2 = range(len(ciffile[__pycitems[0]])) 169s for ns in __loop_range2: 169s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 169s bxyz,tran = Closest( axyz,a2,ciffile) 169s 169s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 169s 169s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 169s 169s 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 }"] 169s 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 }"] 169s 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 }"] 169s 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 }'] 169s 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 }'] 169s 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 }"] 169s 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 }'] 169s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 169s def AtomType (s,ciffile): 169s m = len( s) 169s n = 1 169s 169s if m>1 and s[1] not in '0123456789': 169s n = 2 169s 169s 169s if m>2 and s[2] in '+-': 169s n = 3 169s 169s 169s if m>3 and s[3] in '+-': 169s n = 4 169s 169s 169s AtomType = s[0:n] 169s 169s 169s return AtomType 169s 169s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 169s def SymLat (s,ciffile): 169s if s[0]==' ': 169s v = StarList([5,5,5]) 169s 169s else: 169s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 169s 169s SymLat = numpy.subtract(v,5) 169s 169s 169s return SymLat 169s 169s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 169s def SymKey (s,ciffile): 169s if s=='.': 169s n = 1 169s 169s else: 169s n = int( s[0]) 169s 169s SymKey = n 169s 169s 169s return SymKey 169s 169s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 169s def Closest (v,w,ciffile): 169s d = numpy.subtract(v,w) 169s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 169s 169s Closest = list( [drel_runtime.drel_add(v,t),t]) 169s 169s 169s return Closest 169s 169s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 169s def SeitzFromJones (j,ciffile): 169s joneschrs = "123456xyz/,+- " 169s 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') 169s 169s axis = 0 169s 169s sign = 1 169s 169s inum = 0 169s 169s for i in range(0,numpy.subtract(len( j),1)+1,1): 169s c = j[i] 169s if c not in joneschrs: 169s print( 'illegal char in symmetry xyz') 169s 169s 169s if c==' ': 169s continue 169s 169s 169s if c==',': 169s axis = drel_runtime.aug_add(axis,1) 169s inum = 0 169s 169s sign = 1 169s 169s 169s elif c=='+': 169s sign = drel_runtime.drel_dot(+1,1) 169s 169s elif c=='-': 169s sign = drel_runtime.drel_dot(-1,1) 169s 169s elif c=='x': 169s s[axis,0] = sign 169s 169s elif c=='y': 169s s[axis,1] = sign 169s 169s elif c=='z': 169s s[axis,2] = sign 169s 169s else: 169s if inum==0: 169s m = int( c) 169s 169s if inum==1 and c!='/': 169s print( 'illegal num in symmetry xyz') 169s 169s 169s if inum==2: 169s n = int( c) 169s if n==5: 169s print( 'illegal translation in symmetry xyz') 169s 169s 169s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 169s 169s sign = 1 169s 169s 169s 169s inum = drel_runtime.aug_add(inum,1) 169s 169s 169s 169s 169s 169s SeitzFromJones = s 169s 169s 169s return SeitzFromJones 170s 170s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 170s def Symop (n,t,ciffile): 170s d = drel_runtime.drel_add(t,5) 170s 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])) 170s 170s 170s return Symop 170s 170s Set sub_subject to space_group_symop 170s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 170s def SymEquiv (c,x,ciffile): 170s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 170s 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)) 170s 170s 170s return SymEquiv 170s 170s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 170s All recursive calls will set allow_defaults to False 170s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 170s Aliases for _model_site.adp_eigen_system: [] 170s Executing function for _model_site.adp_eigen_system: 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 170s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 170s Executing function for _model_site.adp_matrix_beta: 170s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 170s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 170s Function passed variables 'o1' '1_555' 170s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 170s _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'] 170s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 170s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 170s Executing function for _space_group_symop.id: 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s Function passed variables 0 170s Function passed variables 1 170s Function passed variables 2 170s Function passed variables 3 170s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 170s _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'] 170s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 170s 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']} 170s Set _space_group_symop.id to derived value [1, 2, 3, 4] 170s Test key is [1, 2, 3, 4] 170s Getting packet for key 1 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 170s Keyed packet: ['+x,+y,+z', 1] 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 170s Aliases for _space_group_symop.R: [] 170s Executing function for _space_group_symop.R: 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 170s Aliases for _space_group_symop.seitz_matrix: [] 170s Executing function for _space_group_symop.seitz_matrix: 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s Function passed variables '+x,+y,+z' 170s Multiply 1 and 1 170s Multiply 1 and 1 170s Multiply 1 and 1 170s Function passed variables '1/2-x,1/2+y,-z' 170s Multiply 1 and 1 170s Multiply -1 and 1 170s Multiply 1 and 1 170s Multiply 1 and 1 170s Multiply -1 and 1 170s Function passed variables '-x,-y,-z' 170s Multiply -1 and 1 170s Multiply -1 and 1 170s Multiply -1 and 1 170s Function passed variables '1/2+x,1/2-y,+z' 170s Multiply 1 and 1 170s Multiply 1 and 1 170s Multiply 1 and 1 170s Multiply -1 and 1 170s Multiply 1 and 1 170s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] 170s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 170s Turning [1, 2, 3, 4] into string 170s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 170s 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']} 170s 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]]] 170s 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]] 170s 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]] 170s 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]] 170s 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]] 170s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 170s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 170s Turning [1, 2, 3, 4] into string 170s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s 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']} 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 170s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 170s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 170s [0., 1., 0., 0.], 170s [0., 0., 1., 0.], 170s [0., 0., 0., 1.]]), array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]])] 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 170s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 170s Executing function for _atom_site.tensor_beta: 170s _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)'] 170s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 170s Function passed variables 'o1' 'uani' 0.035 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 170s Aliases for _atom_site_aniso.matrix_u: [] 170s Executing function for _atom_site_aniso.matrix_u: 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 170s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 170s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 170s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 170s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 170s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 170s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 170s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 170s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 170s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 170s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_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.label'] 170s _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)'] 170s _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]]] 170s 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']} 170s 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]]] 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 170s Aliases for _cell.convert_uij_to_betaij: [] 170s Executing function for _cell.convert_uij_to_betaij: 170s Multiply 1.4142 and 3.141592653589793 170s 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'] 170s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 170s Executing function for _cell.reciprocal_length_a: 170s 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'] 170s Aliases for _cell.reciprocal_vector_a: [] 170s Executing function for _cell.reciprocal_vector_a: 170s 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'] 170s Aliases for _cell.vector_b: [] 170s Executing function for _cell.vector_b: 170s 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'] 170s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 170s Executing function for _cell.orthogonal_matrix: 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 11.52 and 0.9998942911478927 170s 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'] 170s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 170s Executing function for _cell.reciprocal_angle_gamma: 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 6.123233995736766e-17 and -0.014539825647274367 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 1.0 and 0.9998942911478927 170s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 170s Multiply 11.518782234023725 and 1.0 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s Multiply -1 and 11.52 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply -11.52 and 0.9998942911478927 170s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 170s Multiply -11.518782234023725 and -1.6081226496766364e-16 170s _cell.length_b: is_value False provide_value True value '11.210(11)' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s Multiply 11.21 and 1.0 170s _cell.length_a: is_value False provide_value True value '11.520(12)' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s Multiply 11.52 and -0.014539825647274367 170s _cell.length_b: is_value False provide_value True value '11.210(11)' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s Multiply 11.21 and 6.123233995736766e-17 170s _cell.length_c: is_value False provide_value True value '4.920(5)' 170s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 170s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 170s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 170s 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'] 170s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 170s Executing function for _cell.vector_c: 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 170s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 170s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 170s 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'] 170s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 170s Executing function for _cell.reciprocal_length_b: 170s 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'] 170s Aliases for _cell.reciprocal_vector_b: [] 170s Executing function for _cell.reciprocal_vector_b: 170s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 170s 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'] 170s Aliases for _cell.vector_a: [] 170s Executing function for _cell.vector_a: 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 170s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 170s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 170s 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'] 170s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 170s Executing function for _cell.reciprocal_length_c: 170s 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'] 170s Aliases for _cell.reciprocal_vector_c: [] 170s Executing function for _cell.reciprocal_vector_c: 170s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 170s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 170s _cell.volume: is_value False provide_value True value '635.3' 170s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 170s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 170s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 170s [0. , 0.08920574, 0. ], 170s [0. , 0. , 0.20327278]]) 170s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Multiply matrix([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 170s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 170s [-0.00317061, 0.01307879, -0.00277429], 170s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'o2' 'uiso' 0.033 None 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 170s Aliases for _cell.convert_uiso_to_uij: [] 170s Executing function for _cell.convert_uiso_to_uij: 170s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 170s 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'] 170s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 170s Executing function for _cell.reciprocal_angle_beta: 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s Multiply 1.0 and 1.0 170s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 170s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 170s 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'] 170s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 170s Executing function for _cell.reciprocal_angle_alpha: 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s Multiply -0.014539825647274367 and 6.123233995736766e-17 170s _cell.angle_alpha: is_value False provide_value True value '90.00000' 170s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 170s _cell.angle_gamma: is_value False provide_value True value '90.00000' 170s Multiply 0.9998942911478927 and 1.0 170s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 170s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 170s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 170s 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]] 170s 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]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 170s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 170s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 170s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 170s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 170s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'o3' 'uani' 0.043 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 170s [-0.003, 0.033, -0.007], 170s [ 0.018, -0.007, 0.064]]) 170s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 170s [-0.00118898, 0.01307879, -0.00277429], 170s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c1' 'uani' 0.029 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 170s [ 0. , 0.036, -0.004], 170s [ 0.005, -0.004, 0.023]]) 170s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 170s [ 0. , 0.01426777, -0.00158531], 170s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c2' 'uani' 0.031 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 170s [ 0.003, 0.032, -0.007], 170s [ 0.003, -0.007, 0.035]]) 170s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 170s [ 0.00118898, 0.01268246, -0.00277429], 170s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c3' 'uani' 0.04 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 170s [ 0.011, 0.041, -0.01 ], 170s [ 0.003, -0.01 , 0.035]]) 170s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 170s [ 0.0043596 , 0.0162494 , -0.00396327], 170s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c4' 'uani' 0.045 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 170s [ 0.014, 0.034, -0.01 ], 170s [-0.006, -0.01 , 0.045]]) 170s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 170s [ 0.00554858, 0.01347511, -0.00396327], 170s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c5' 'uani' 0.045 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 170s [ 0.011, 0.042, -0.01 ], 170s [-0.002, -0.01 , 0.035]]) 170s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 170s [ 0.0043596 , 0.01664573, -0.00396327], 170s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c6' 'uani' 0.038 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 170s [ 0.003, 0.026, -0.005], 170s [-0.002, -0.005, 0.044]]) 170s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 170s [ 0.00118898, 0.0103045 , -0.00198163], 170s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Function passed variables 'c7' 'uani' 0.029 None 170s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 170s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 170s _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)'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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]]] 170s _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]] 170s Multiply array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 170s [ 0.005, 0.028, -0.002], 170s [ 0.006, -0.002, 0.031]]) 170s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 170s [ 0.00198163, 0.01109715, -0.00079265], 170s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 170s [0. , 0.39632687, 0. ], 170s [0. , 0. , 0.90310853]]) 170s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 170s _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'] 170s _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]]] 170s 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']} 170s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 170s _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'] 170s _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]]] 170s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 170s [-0.00122291, 0.00518347, -0.00250548], 170s [ 0.00592163, -0.00250548, 0.03507102]])] 170s Multiply array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 170s [-0.00122291, 0.00518347, -0.00250548], 170s [ 0.00592163, -0.00250548, 0.03507102]]) 170s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 170s Aliases for _space_group_symop.RT: [] 170s Executing function for _space_group_symop.RT: 170s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s Function passed variables array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]) 170s Function passed variables array([[-1., 0., 0.], 170s [ 0., 1., 0.], 170s [ 0., 0., -1.]]) 170s Function passed variables array([[-1., 0., 0.], 170s [ 0., -1., 0.], 170s [ 0., 0., -1.]]) 170s Function passed variables array([[ 1., 0., 0.], 170s [ 0., -1., 0.], 170s [ 0., 0., 1.]]) 170s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 170s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 170s Turning [1, 2, 3, 4] into string 170s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s 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']} 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 170s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 170s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 170s [0., 1., 0., 0.], 170s [0., 0., 1., 0.], 170s [0., 0., 0., 1.]]), array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]), array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]])] 170s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 170s [-0.00122291, 0.00518347, -0.00250548], 170s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]) 170s Function passed variables 'o2' '1_555' 170s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _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)'] 170s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 170s _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'] 170s _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]]] 170s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 170s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 170s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 170s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 170s _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)'] 170s _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)'] 170s _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)']. 170s _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)'] 170s _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)'] 170s _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)'] 170s _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]]] 170s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 170s [-0.008, 0.031, -0.01 ], 170s [ 0.015, -0.01 , 0.04 ]])] 170s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 170s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 170s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 170s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 170s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 170s [0., 1., 0., 0.], 170s [0., 0., 1., 0.], 170s [0., 0., 0., 1.]]), array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]), array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]])] 170s Multiply array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 170s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 170s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 170s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 170s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 170s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 170s [0., 1., 0.], 170s [0., 0., 1.]]) 170s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 170s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 170s _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]]] 170s 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']} 170s 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]]] 170s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-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]] 170s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 170s [-0.01370887, 0.05810675, -0.02808647], 170s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 170s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 170s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 170s Multiply 2 and 9.869604401089358 170s 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]] 170s _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]] 170s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 170s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 170s [-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]] 170s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 170s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 170s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 170s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 170s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 170s Multiply 2 and 9.869604401089358 171s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.label'] 171s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 171s _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]]] 171s 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']} 171s 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]]] 171s 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]]] 171s CIF_CORE3.0.06 is a DDLm dictionary 171s Import mode All applied to following frames 172s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 172s TEMPL_ATTR1.4.08 is a DDLm dictionary 172s Import mode All applied to following frames 172s [] 172s Loopable cats:[] 172s Expansion list:{} 172s Expansion cat/obj values: {} 172s Keys for categories{} 172s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 172s COM_VAL1.4.05 is a DDLm dictionary 172s Import mode All applied to following frames 172s [] 172s Loopable cats:[] 172s Expansion list:{} 172s Expansion cat/obj values: {} 172s Keys for categories{} 172s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 172s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 172s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 172s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 172s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 172s Doing full dictionary initialisation 172s Target id: _geom_bond.distance 172s Found explicit loop category alias: b for geom_bond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _atom_sites_cartn_transform.mat_23 172s Target id: _refln.d_spacing 172s Target id: _atom_sites_cartn_transform.mat_22 172s Target id: _model_site.type_symbol 172s Target id: _refln.b_calc 172s Target id: _cell.vector_b 172s Target id: _diffrn_orient_refln.hkl 172s Found explicit loop category alias: a for diffrn_orient_refln 172s Target id: _diffrn_reflns.limit_min 172s Found explicit loop category alias: t for diffrn_reflns 172s Target id: _cell.reciprocal_angle_gamma 172s Found explicit loop category alias: c for cell 172s Target id: _cell.vector_c 172s Target id: _atom_sites_cartn_transform.mat_13 172s Target id: _atom_sites_fract_transform.matrix 172s Found explicit loop category alias: a for atom_sites_fract_transform 172s Target id: _space_group.crystal_system 172s Target id: _refln.f_squared_meas 172s Target id: _refine_diff.density_min 172s Target id: _atom_type_scat.hi_ang_fox_coeffs 172s Found explicit loop category alias: t for atom_type_scat 172s Target id: atom_type 172s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 172s typelist = list() 172s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_atom_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 172s if type not in typelist: 172s typelist = drel_runtime.aug_append(typelist,type) 172s 172s 172s 172s for type in copy(typelist): 172s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 172s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 172s 172s 172s 172s Target id: _diffrn_orient_matrix.ubij 172s Found explicit loop category alias: o for diffrn_orient_matrix 172s Target id: _space_group_symop.rt 172s Target id: _model_site.radius_contact 172s Found explicit loop category alias: m for model_site 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_type 172s Target id: _space_group_symop.t 172s Target id: _atom_sites_cartn_transform.vector 172s Target id: _refln.f_meas 172s Target id: _atom_sites_cartn_transform.mat_31 172s Target id: _cell.atomic_mass 172s Target id: _refln.f_calc 172s Target id: _refln.intensity_calc 172s Target id: _space_group_symop.id 172s Target id: _atom_sites_fract_transform.vector 172s Found explicit loop category alias: t for atom_sites_fract_transform 172s Target id: _reflns.limit_max 172s Found explicit loop category alias: t for reflns 172s Target id: _cell.volume 172s Found explicit loop category alias: c for cell 172s Target id: _model_site.cartn_xyz 172s Found explicit loop category alias: m for model_site 172s Target id: _cell.reciprocal_orthogonal_matrix 172s Target id: _atom_site.tensor_beta 172s Found explicit loop category alias: a for atom_site 172s Target id: _refine_ls.r_factor_all 172s Target id: _exptl_crystal.density_diffrn 172s Target id: _atom_site.cartn_xyz 172s Found explicit loop category alias: a for atom_site 172s Target id: _atom_sites_cartn_transform.mat_33 172s Target id: _diffrn_reflns_transf_matrix.tij 172s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 172s Target id: _atom_site.fract_xyz 172s Found explicit loop category alias: a for atom_site 172s Target id: _cell.convert_uiso_to_uij 172s Found explicit loop category alias: c for cell 172s Target id: geom_contact 172s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 172s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 172s 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for __pi2 in __loop_range2: 172s if ciffile["_model_site.symop"][__pi2]!='1_555': 172s continue 172s 172s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 172s 172s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 172s 172s label = ciffile["_model_site.label"][__pi2] 172s 172s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_space_group_symop.id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range3 = range(len(ciffile[__pycitems[0]])) 172s for ns in __loop_range3: 172s 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]) 172s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 172s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 172s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 172s tran = list( StarList([i,j,k])) 172s bxyz = drel_runtime.drel_add(axyz,tran) 172s 172s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 172s 172s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 172s 172s if dradc: 172s continue 172s 172s 172s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 172s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 172s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 172s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 172s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 172s 172s 172s 172s 172s 172s 172s 172s 172s 172s 172s 172s 172s Target id: _atom_site_aniso.type_symbol 172s Target id: _space_group.multiplicity 172s Target id: _atom_sites_cartn_transform.mat_11 172s Target id: _reflns_shell.d_res_limits 172s Found explicit loop category alias: s for reflns_shell 172s Target id: _cell_measurement_refln.hkl 172s Found explicit loop category alias: c for cell_measurement_refln 172s Target id: _cell.reciprocal_angle_beta 172s Found explicit loop category alias: c for cell 172s Target id: _refln.b_meas 172s Target id: _cell.orthogonal_matrix 172s Found explicit loop category alias: c for cell 172s Target id: _model_site.adp_matrix_beta 172s Found explicit loop category alias: m for model_site 172s Set sub_subject to atom_site 172s Set sub_subject to space_group_symop 172s Target id: _refln.hkl 172s Found explicit loop category alias: r for refln 172s Target id: _atom_type_scat.dispersion_real 172s Found explicit loop category alias: q for atom_type_scat 172s Target id: _geom_hbond.distance_ha 172s Found explicit loop category alias: g for geom_hbond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _display_colour.rgb 172s Found explicit loop category alias: c for display_colour 172s Target id: _cell.reciprocal_length_c 172s Target id: _refln.a_calc 172s Target id: _diffrn_reflns.limit_max 172s Found explicit loop category alias: t for diffrn_reflns 172s Target id: _cell.reciprocal_vector_a 172s Found explicit loop category alias: c for cell 172s Target id: _geom_hbond.distance_dh 172s Found explicit loop category alias: g for geom_hbond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _geom_angle.value 172s Found explicit loop category alias: a for geom_angle 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: geom_bond 172s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 172s dmin = ciffile['_geom.bond_distance_min'] 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for i in __loop_range1: 172s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for j in __loop_range2: 172s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 172s continue 172s 172s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 172s 172s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 172s continue 172s 172s 172s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 172s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 172s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 172s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 172s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 172s 172s 172s 172s 172s 172s 172s Target id: _geom_hbond.distance_da 172s Found explicit loop category alias: g for geom_hbond 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: _atom_type_scat.dispersion_imag 172s Found explicit loop category alias: q for atom_type_scat 172s Target id: _geom_contact.distance 172s Found explicit loop category alias: c for geom_contact 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_site 172s Target id: geom_angle 172s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 172s dmin = ciffile['_geom.bond_distance_min'] 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for i in __loop_range1: 172s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for j in __loop_range2: 172s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 172s continue 172s 172s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 172s 172s d1 = numpy.linalg.norm( v1) 172s 172s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 172s continue 172s 172s 172s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 172s 172s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_model_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range3 = range(len(ciffile[__pycitems[0]])) 172s __loop_range3 = [a for a in __loop_range3 if a > j] 172s for k in __loop_range3: 172s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 172s continue 172s 172s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 172s 172s d2 = numpy.linalg.norm( v2) 172s 172s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 172s continue 172s 172s 172s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 172s 172s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 172s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 172s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 172s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 172s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 172s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 172s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 172s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 172s 172s 172s 172s 172s 172s 172s 172s 172s Target id: _cell.reciprocal_metric_tensor 172s Found explicit loop category alias: c for cell 172s Target id: _cell.reciprocal_vector_b 172s Found explicit loop category alias: c for cell 172s Target id: _atom_site.type_symbol 172s Target id: _atom_site_aniso.matrix_u 172s Found explicit loop category alias: a for atom_site_aniso 172s Target id: _exptl_crystal_face.hkl 172s Found explicit loop category alias: f for exptl_crystal_face 172s Target id: _atom_type.number_in_cell 172s Found explicit loop category alias: t for atom_type 172s Target id: _refln.a_meas 172s Target id: _refln.form_factor_table 172s Found explicit loop category alias: r for refln 172s Target id: _cell.vector_a 172s Target id: _model_site.adp_eigen_system 172s Target id: geom_torsion 172s Syntax error at position 1410, line 33856 token =, value = 172s Surrounding text: .atom_site_label_1 = m1.label 172s .atom_site_label_2 *= m2.label 172s .atom_site_label_3 = m3.label 172s 172s Syntax error in method for geom_torsion; leaving as is 172s ("", 'SyntaxError()') 172s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 172s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 172s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 172s tok = call_errorfunc(self.errorfunc, errtoken, self) 172s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 172s r = errorfunc(token) 172s ^^^^^^^^^^^^^^^^ 172s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 172s raise SyntaxError 172s None 172s Target id: _atom_sites_cartn_transform.mat_21 172s Target id: _cell.reciprocal_angle_alpha 172s Found explicit loop category alias: c for cell 172s Target id: _refln.f_squared_calc 172s Target id: _space_group_symop.seitz_matrix 172s Target id: _atom_sites_cartn_transform.matrix 172s Target id: model_site 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_type 172s Found category used as item tag: subscribing 172s Set sub_subject to atom_type 172s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 172s atomlist = list() 172s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_atom_site.label'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range1 = range(len(ciffile[__pycitems[0]])) 172s for __pi1 in __loop_range1: 172s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 172s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 172s 172s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 172s 172s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 172s 172s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 172s 172s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 172s 172s 172s molelist = list() 172s dmin = ciffile['_geom.bond_distance_min'] 172s m = 0 172s n = 0 172s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 172s if m1!=0: 172s continue 172s 172s m = drel_runtime.aug_add(m,1) 172s 172s n = drel_runtime.aug_add(n,1) 172s 172s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 172s 172s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 172s 172s while True: 172s connect = "no" 172s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 172s if m2!=m: 172s continue 172s 172s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 172s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 172s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 172s print('names in cat = %s' % repr(__pyallitems)) 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('names in cat -> %s' % repr(__pycitems)) 172s if len(__pycitems)==0: 172s __pydummy = ciffile['_space_group_symop.id'] 172s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 172s print('After category creation, names in cat ->' + repr(__pycitems)) 172s 172s __loop_range2 = range(len(ciffile[__pycitems[0]])) 172s for ns in __loop_range2: 172s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 172s bxyz,tran = Closest( axyz,a2,ciffile) 172s 172s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 172s 172s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 172s 172s 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 }"] 172s 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 }"] 172s 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 }"] 172s 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 }'] 172s 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 }'] 172s 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 }"] 172s 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 }'] 172s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 172s def AtomType (s,ciffile): 172s m = len( s) 172s n = 1 172s 172s if m>1 and s[1] not in '0123456789': 172s n = 2 172s 172s 172s if m>2 and s[2] in '+-': 172s n = 3 172s 172s 172s if m>3 and s[3] in '+-': 172s n = 4 172s 172s 172s AtomType = s[0:n] 172s 172s 172s return AtomType 172s 172s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 172s def SymLat (s,ciffile): 172s if s[0]==' ': 172s v = StarList([5,5,5]) 172s 172s else: 172s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 172s 172s SymLat = numpy.subtract(v,5) 172s 172s 172s return SymLat 172s 172s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 172s def SymKey (s,ciffile): 172s if s=='.': 172s n = 1 172s 172s else: 172s n = int( s[0]) 172s 172s SymKey = n 172s 172s 172s return SymKey 172s 172s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 172s def Closest (v,w,ciffile): 172s d = numpy.subtract(v,w) 172s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 172s 172s Closest = list( [drel_runtime.drel_add(v,t),t]) 172s 172s 172s return Closest 172s 172s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 172s def SeitzFromJones (j,ciffile): 172s joneschrs = "123456xyz/,+- " 172s 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') 172s 172s axis = 0 172s 172s sign = 1 172s 172s inum = 0 172s 172s for i in range(0,numpy.subtract(len( j),1)+1,1): 172s c = j[i] 172s if c not in joneschrs: 172s print( 'illegal char in symmetry xyz') 172s 172s 172s if c==' ': 172s continue 172s 172s 172s if c==',': 172s axis = drel_runtime.aug_add(axis,1) 172s inum = 0 172s 172s sign = 1 172s 172s 172s elif c=='+': 172s sign = drel_runtime.drel_dot(+1,1) 172s 172s elif c=='-': 172s sign = drel_runtime.drel_dot(-1,1) 172s 172s elif c=='x': 172s s[axis,0] = sign 172s 172s elif c=='y': 172s s[axis,1] = sign 172s 172s elif c=='z': 172s s[axis,2] = sign 172s 172s else: 172s if inum==0: 172s m = int( c) 172s 172s if inum==1 and c!='/': 172s print( 'illegal num in symmetry xyz') 172s 172s 172s if inum==2: 172s n = int( c) 172s if n==5: 172s print( 'illegal translation in symmetry xyz') 172s 172s 172s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 172s 172s sign = 1 172s 172s 172s 172s inum = drel_runtime.aug_add(inum,1) 172s 172s 172s 172s 172s 172s SeitzFromJones = s 172s 172s 172s return SeitzFromJones 173s . 173s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 173s def Symop (n,t,ciffile): 173s d = drel_runtime.drel_add(t,5) 173s 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])) 173s 173s 173s return Symop 173s 173s Set sub_subject to space_group_symop 173s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 173s def SymEquiv (c,x,ciffile): 173s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 173s 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)) 173s 173s 173s return SymEquiv 173s 173s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 173s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 173s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 173s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 173s Keyed packet: ['O', '0', '15.999', '12'] 173s All recursive calls will set allow_defaults to False 173s Recursion watch: call stack: ['_atom_type_scat.symbol'] 173s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 173s **Tried pullbacks, obtained for atom_type_scat {} 173s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 173s All recursive calls will set allow_defaults to True 173s Recursion watch: call stack: ['_atom_type_scat.symbol'] 173s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 173s **Tried pullbacks, obtained for atom_type_scat {} 173s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 173s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 173s All recursive calls will set allow_defaults to False 173s Recursion watch: call stack: ['_atom_type_scat.symbol'] 173s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 173s **Tried pullbacks, obtained for atom_type_scat {} 173s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 173s CIF_CORE3.0.06 is a DDLm dictionary 173s Import mode All applied to following frames 174s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 174s TEMPL_ATTR1.4.08 is a DDLm dictionary 174s Import mode All applied to following frames 174s [] 174s Loopable cats:[] 174s Expansion list:{} 174s Expansion cat/obj values: {} 174s Keys for categories{} 174s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 174s COM_VAL1.4.05 is a DDLm dictionary 174s Import mode All applied to following frames 174s [] 174s Loopable cats:[] 174s Expansion list:{} 174s Expansion cat/obj values: {} 174s Keys for categories{} 174s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 174s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 174s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 174s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 174s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 174s Doing full dictionary initialisation 174s Target id: _geom_bond.distance 174s Found explicit loop category alias: b for geom_bond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _atom_sites_cartn_transform.mat_23 174s Target id: _refln.d_spacing 174s Target id: _atom_sites_cartn_transform.mat_22 174s Target id: _model_site.type_symbol 174s Target id: _refln.b_calc 174s Target id: _cell.vector_b 174s Target id: _diffrn_orient_refln.hkl 174s Found explicit loop category alias: a for diffrn_orient_refln 174s Target id: _diffrn_reflns.limit_min 174s Found explicit loop category alias: t for diffrn_reflns 174s Target id: _cell.reciprocal_angle_gamma 174s Found explicit loop category alias: c for cell 174s Target id: _cell.vector_c 174s Target id: _atom_sites_cartn_transform.mat_13 174s Target id: _atom_sites_fract_transform.matrix 174s Found explicit loop category alias: a for atom_sites_fract_transform 174s Target id: _space_group.crystal_system 174s Target id: _refln.f_squared_meas 174s Target id: _refine_diff.density_min 174s Target id: _atom_type_scat.hi_ang_fox_coeffs 174s Found explicit loop category alias: t for atom_type_scat 174s Target id: atom_type 174s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 174s typelist = list() 174s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_atom_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 174s if type not in typelist: 174s typelist = drel_runtime.aug_append(typelist,type) 174s 174s 174s 174s for type in copy(typelist): 174s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 174s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 174s 174s 174s 174s Target id: _diffrn_orient_matrix.ubij 174s Found explicit loop category alias: o for diffrn_orient_matrix 174s Target id: _space_group_symop.rt 174s Target id: _model_site.radius_contact 174s Found explicit loop category alias: m for model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s Target id: _space_group_symop.t 174s Target id: _atom_sites_cartn_transform.vector 174s Target id: _refln.f_meas 174s Target id: _atom_sites_cartn_transform.mat_31 174s Target id: _cell.atomic_mass 174s Target id: _refln.f_calc 174s Target id: _refln.intensity_calc 174s Target id: _space_group_symop.id 174s Target id: _atom_sites_fract_transform.vector 174s Found explicit loop category alias: t for atom_sites_fract_transform 174s Target id: _reflns.limit_max 174s Found explicit loop category alias: t for reflns 174s Target id: _cell.volume 174s Found explicit loop category alias: c for cell 174s Target id: _model_site.cartn_xyz 174s Found explicit loop category alias: m for model_site 174s Target id: _cell.reciprocal_orthogonal_matrix 174s Target id: _atom_site.tensor_beta 174s Found explicit loop category alias: a for atom_site 174s Target id: _refine_ls.r_factor_all 174s Target id: _exptl_crystal.density_diffrn 174s Target id: _atom_site.cartn_xyz 174s Found explicit loop category alias: a for atom_site 174s Target id: _atom_sites_cartn_transform.mat_33 174s Target id: _diffrn_reflns_transf_matrix.tij 174s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 174s Target id: _atom_site.fract_xyz 174s Found explicit loop category alias: a for atom_site 174s Target id: _cell.convert_uiso_to_uij 174s Found explicit loop category alias: c for cell 174s Target id: geom_contact 174s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 174s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 174s 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for __pi2 in __loop_range2: 174s if ciffile["_model_site.symop"][__pi2]!='1_555': 174s continue 174s 174s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 174s 174s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 174s 174s label = ciffile["_model_site.label"][__pi2] 174s 174s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_space_group_symop.id'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range3 = range(len(ciffile[__pycitems[0]])) 174s for ns in __loop_range3: 174s 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]) 174s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 174s tran = list( StarList([i,j,k])) 174s bxyz = drel_runtime.drel_add(axyz,tran) 174s 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 174s 174s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 174s 174s if dradc: 174s continue 174s 174s 174s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 174s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 174s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 174s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 174s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s 174s Target id: _atom_site_aniso.type_symbol 174s Target id: _space_group.multiplicity 174s Target id: _atom_sites_cartn_transform.mat_11 174s Target id: _reflns_shell.d_res_limits 174s Found explicit loop category alias: s for reflns_shell 174s Target id: _cell_measurement_refln.hkl 174s Found explicit loop category alias: c for cell_measurement_refln 174s Target id: _cell.reciprocal_angle_beta 174s Found explicit loop category alias: c for cell 174s Target id: _refln.b_meas 174s Target id: _cell.orthogonal_matrix 174s Found explicit loop category alias: c for cell 174s Target id: _model_site.adp_matrix_beta 174s Found explicit loop category alias: m for model_site 174s Set sub_subject to atom_site 174s Set sub_subject to space_group_symop 174s Target id: _refln.hkl 174s Found explicit loop category alias: r for refln 174s Target id: _atom_type_scat.dispersion_real 174s Found explicit loop category alias: q for atom_type_scat 174s Target id: _geom_hbond.distance_ha 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _display_colour.rgb 174s Found explicit loop category alias: c for display_colour 174s Target id: _cell.reciprocal_length_c 174s Target id: _refln.a_calc 174s Target id: _diffrn_reflns.limit_max 174s Found explicit loop category alias: t for diffrn_reflns 174s Target id: _cell.reciprocal_vector_a 174s Found explicit loop category alias: c for cell 174s Target id: _geom_hbond.distance_dh 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _geom_angle.value 174s Found explicit loop category alias: a for geom_angle 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: geom_bond 174s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 174s dmin = ciffile['_geom.bond_distance_min'] 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for i in __loop_range1: 174s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for j in __loop_range2: 174s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 174s continue 174s 174s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 174s 174s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 174s continue 174s 174s 174s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 174s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 174s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 174s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 174s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 174s 174s 174s 174s 174s 174s 174s Target id: _geom_hbond.distance_da 174s Found explicit loop category alias: g for geom_hbond 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _atom_type_scat.dispersion_imag 174s Found explicit loop category alias: q for atom_type_scat 174s Target id: _geom_contact.distance 174s Found explicit loop category alias: c for geom_contact 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: geom_angle 174s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 174s dmin = ciffile['_geom.bond_distance_min'] 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for i in __loop_range1: 174s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for j in __loop_range2: 174s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 174s continue 174s 174s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 174s 174s d1 = numpy.linalg.norm( v1) 174s 174s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 174s continue 174s 174s 174s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 174s 174s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_model_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range3 = range(len(ciffile[__pycitems[0]])) 174s __loop_range3 = [a for a in __loop_range3 if a > j] 174s for k in __loop_range3: 174s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 174s continue 174s 174s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 174s 174s d2 = numpy.linalg.norm( v2) 174s 174s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 174s continue 174s 174s 174s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 174s 174s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 174s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 174s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 174s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 174s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 174s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 174s 174s 174s 174s 174s 174s 174s 174s 174s Target id: _cell.reciprocal_metric_tensor 174s Found explicit loop category alias: c for cell 174s Target id: _cell.reciprocal_vector_b 174s Found explicit loop category alias: c for cell 174s Target id: _atom_site.type_symbol 174s Target id: _atom_site_aniso.matrix_u 174s Found explicit loop category alias: a for atom_site_aniso 174s Target id: _exptl_crystal_face.hkl 174s Found explicit loop category alias: f for exptl_crystal_face 174s Target id: _atom_type.number_in_cell 174s Found explicit loop category alias: t for atom_type 174s Target id: _refln.a_meas 174s Target id: _refln.form_factor_table 174s Found explicit loop category alias: r for refln 174s Target id: _cell.vector_a 174s Target id: _model_site.adp_eigen_system 174s Target id: geom_torsion 174s Syntax error at position 1410, line 39910 token =, value = 174s Surrounding text: .atom_site_label_1 = m1.label 174s .atom_site_label_2 *= m2.label 174s .atom_site_label_3 = m3.label 174s 174s Syntax error in method for geom_torsion; leaving as is 174s ("", 'SyntaxError()') 174s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 174s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 174s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 174s tok = call_errorfunc(self.errorfunc, errtoken, self) 174s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 174s r = errorfunc(token) 174s ^^^^^^^^^^^^^^^^ 174s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 174s raise SyntaxError 174s None 174s Target id: _atom_sites_cartn_transform.mat_21 174s Target id: _cell.reciprocal_angle_alpha 174s Found explicit loop category alias: c for cell 174s Target id: _refln.f_squared_calc 174s Target id: _space_group_symop.seitz_matrix 174s Target id: _atom_sites_cartn_transform.matrix 174s Target id: model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type 174s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 174s atomlist = list() 174s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_atom_site.label'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range1 = range(len(ciffile[__pycitems[0]])) 174s for __pi1 in __loop_range1: 174s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 174s 174s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 174s 174s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 174s 174s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 174s 174s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 174s 174s 174s molelist = list() 174s dmin = ciffile['_geom.bond_distance_min'] 174s m = 0 174s n = 0 174s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 174s if m1!=0: 174s continue 174s 174s m = drel_runtime.aug_add(m,1) 174s 174s n = drel_runtime.aug_add(n,1) 174s 174s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 174s 174s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 174s 174s while True: 174s connect = "no" 174s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 174s if m2!=m: 174s continue 174s 174s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 174s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 174s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 174s print('names in cat = %s' % repr(__pyallitems)) 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('names in cat -> %s' % repr(__pycitems)) 174s if len(__pycitems)==0: 174s __pydummy = ciffile['_space_group_symop.id'] 174s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 174s print('After category creation, names in cat ->' + repr(__pycitems)) 174s 174s __loop_range2 = range(len(ciffile[__pycitems[0]])) 174s for ns in __loop_range2: 174s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 174s bxyz,tran = Closest( axyz,a2,ciffile) 174s 174s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 174s 174s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 174s 174s 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 }"] 175s 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 }"] 175s 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 }"] 175s 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 }'] 175s 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 }'] 175s 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 }"] 175s 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 }'] 175s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 175s def AtomType (s,ciffile): 175s m = len( s) 175s n = 1 175s 175s if m>1 and s[1] not in '0123456789': 175s n = 2 175s 175s 175s if m>2 and s[2] in '+-': 175s n = 3 175s 175s 175s if m>3 and s[3] in '+-': 175s n = 4 175s 175s 175s AtomType = s[0:n] 175s 175s 175s return AtomType 175s 175s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 175s def SymLat (s,ciffile): 175s if s[0]==' ': 175s v = StarList([5,5,5]) 175s 175s else: 175s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 175s 175s SymLat = numpy.subtract(v,5) 175s 175s 175s return SymLat 175s 175s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 175s def SymKey (s,ciffile): 175s if s=='.': 175s n = 1 175s 175s else: 175s n = int( s[0]) 175s 175s SymKey = n 175s 175s 175s return SymKey 175s 175s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 175s def Closest (v,w,ciffile): 175s d = numpy.subtract(v,w) 175s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 175s 175s Closest = list( [drel_runtime.drel_add(v,t),t]) 175s 175s 175s return Closest 175s 175s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 175s def SeitzFromJones (j,ciffile): 175s joneschrs = "123456xyz/,+- " 175s 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') 175s 175s axis = 0 175s 175s sign = 1 175s 175s inum = 0 175s 175s for i in range(0,numpy.subtract(len( j),1)+1,1): 175s c = j[i] 175s if c not in joneschrs: 175s print( 'illegal char in symmetry xyz') 175s 175s 175s if c==' ': 175s continue 175s 175s 175s if c==',': 175s axis = drel_runtime.aug_add(axis,1) 175s inum = 0 175s 175s sign = 1 175s 175s 175s elif c=='+': 175s sign = drel_runtime.drel_dot(+1,1) 175s 175s elif c=='-': 175s sign = drel_runtime.drel_dot(-1,1) 175s 175s elif c=='x': 175s s[axis,0] = sign 175s 175s elif c=='y': 175s s[axis,1] = sign 175s 175s elif c=='z': 175s s[axis,2] = sign 175s 175s else: 175s if inum==0: 175s m = int( c) 175s 175s if inum==1 and c!='/': 175s print( 'illegal num in symmetry xyz') 175s 175s 175s if inum==2: 175s n = int( c) 175s if n==5: 175s print( 'illegal translation in symmetry xyz') 175s 175s 175s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 175s 175s sign = 1 175s 175s 175s 175s inum = drel_runtime.aug_add(inum,1) 175s 175s 175s 175s 175s 175s SeitzFromJones = s 175s 175s 175s return SeitzFromJones 175s 175s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 175s def Symop (n,t,ciffile): 175s d = drel_runtime.drel_add(t,5) 175s 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])) 175s 175s 175s return Symop 175s 175s Set sub_subject to space_group_symop 175s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 175s def SymEquiv (c,x,ciffile): 175s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 175s 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)) 175s 175s 175s return SymEquiv 175s 175s All recursive calls will set allow_defaults to False 175s Recursion watch: call stack: ['_refln.F_calc'] 175s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 175s Executing function for _refln.f_calc: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 175s Aliases for _refln.f_complex: [] 175s Executing function for _refln.f_complex: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 175s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 175s Executing function for _refln.hkl: 175s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 175s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 175s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 175s Function passed variables 0 0 3 175s Function passed variables 0 1 1 175s Function passed variables 1 1 1 175s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 175s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 175s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 175s 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']} 175s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 175s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 175s Executing function for _refln.form_factor_table: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 175s 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'])] 175s Executing function for _refln.sin_theta_over_lambda: 175s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 175s Function passed variables array([0, 0, 3]) 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 175s Aliases for _cell.reciprocal_metric_tensor: [] 175s Executing function for _cell.reciprocal_metric_tensor: 175s 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'] 175s Aliases for _cell.reciprocal_vector_a: [] 175s Executing function for _cell.reciprocal_vector_a: 175s 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'] 175s Aliases for _cell.vector_b: [] 175s Executing function for _cell.vector_b: 175s 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'] 175s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 175s Executing function for _cell.orthogonal_matrix: 175s _cell.length_a: is_value False provide_value True value '11.520(12)' 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s Multiply 11.52 and 0.9998942911478927 175s 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'] 175s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 175s Executing function for _cell.reciprocal_angle_gamma: 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s Multiply 6.123233995736766e-17 and -0.014539825647274367 175s _cell.angle_gamma: is_value False provide_value True value '90.00000' 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s Multiply 1.0 and 0.9998942911478927 175s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 175s Multiply 11.518782234023725 and 1.0 175s _cell.length_a: is_value False provide_value True value '11.520(12)' 175s Multiply -1 and 11.52 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s Multiply -11.52 and 0.9998942911478927 175s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 175s Multiply -11.518782234023725 and -1.6081226496766364e-16 175s _cell.length_b: is_value False provide_value True value '11.210(11)' 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s Multiply 11.21 and 1.0 175s _cell.length_a: is_value False provide_value True value '11.520(12)' 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s Multiply 11.52 and -0.014539825647274367 175s _cell.length_b: is_value False provide_value True value '11.210(11)' 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s Multiply 11.21 and 6.123233995736766e-17 175s _cell.length_c: is_value False provide_value True value '4.920(5)' 175s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 175s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 175s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 175s 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'] 175s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 175s Executing function for _cell.vector_c: 175s _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]] 175s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 175s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 175s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 175s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 175s _cell.volume: is_value False provide_value True value '635.3' 175s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s 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'] 175s Aliases for _cell.reciprocal_vector_b: [] 175s Executing function for _cell.reciprocal_vector_b: 175s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 175s 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'] 175s Aliases for _cell.vector_a: [] 175s Executing function for _cell.vector_a: 175s _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]] 175s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 175s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 175s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 175s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 175s _cell.volume: is_value False provide_value True value '635.3' 175s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 175s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s 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'] 175s Aliases for _cell.reciprocal_vector_c: [] 175s Executing function for _cell.reciprocal_vector_c: 175s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 175s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 175s _cell.volume: is_value False provide_value True value '635.3' 175s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 175s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 175s 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]] 175s 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]] 175s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 175s Function passed variables array([0, 1, 1]) 175s _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]] 175s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 175s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 175s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 175s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 175s Function passed variables array([1, 1, 1]) 175s _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]] 175s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 175s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 175s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 175s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 175s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k'] 175s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 175s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 175s 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']} 175s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 175s Function passed variables 0.30490917676688184 175s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 175s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.atomic_mass', '_atom_type.symbol'] 175s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 175s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 175s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 175s Derivation of _diffrn_radiation.probe failed, None returned 175s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 175s Derivation of _refln.form_factor_table failed, None returned 175s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 175s Derivation of _refln.f_complex failed, None returned 175s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 175s All recursive calls will set allow_defaults to True 175s Recursion watch: call stack: ['_refln.F_calc'] 175s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 175s Executing function for _refln.f_calc: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 175s Aliases for _refln.f_complex: [] 175s Executing function for _refln.f_complex: 175s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 175s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 175s Executing function for _refln.form_factor_table: 175s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 175s Function passed variables 0.30490917676688184 175s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 175s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.atomic_mass', '_atom_type.symbol'] 175s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 175s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 175s Set _diffrn_radiation.probe to derived value 'x-ray' 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 175s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 175s Executing function for _atom_type_scat.cromer_mann_coeffs: 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_c: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s 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']} 175s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_a1: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s 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']} 175s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_b1: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s 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']} 175s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_a2: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s 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']} 175s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_b2: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s 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']} 175s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_a3: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s 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']} 175s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_b3: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s 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']} 175s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_a4: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s 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']} 175s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 175s 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'] 175s Aliases for _atom_type_scat.cromer_mann_b4: [] 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 175s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 175s _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'] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s 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']} 175s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 175s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 175s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 175s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 175s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b4'] 175s _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'] 175s _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]] 175s 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']} 175s 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]] 175s Multiply -1 and 13.2771 175s Multiply -13.2771 and 0.30490917676688184 175s Multiply -4.048309630851567 and 0.30490917676688184 175s Multiply 3.0485 and 0.29101898981592705 175s Multiply -1 and 5.7011 175s Multiply -5.7011 and 0.30490917676688184 175s Multiply -1.7383177076656702 and 0.30490917676688184 175s Multiply 2.2868 and 0.588587887901539 175s Multiply -1 and 0.3239 175s Multiply -0.3239 and 0.30490917676688184 175s Multiply -0.09876008235479304 and 0.30490917676688184 175s Multiply 1.5463 and 0.9703360197013864 175s Multiply -1 and 32.9089 175s Multiply -32.9089 and 0.30490917676688184 175s Multiply -10.034225607303638 and 0.30490917676688184 175s Multiply 0.867 and 0.04690985632547541 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 20.8439 175s Multiply -20.8439 and 0.30490917676688184 175s Multiply -6.355496389611209 and 0.30490917676688184 175s Multiply 2.31 and 0.1440133648720739 175s Multiply -1 and 10.2075 175s Multiply -10.2075 and 0.30490917676688184 175s Multiply -3.112360421847946 and 0.30490917676688184 175s Multiply 1.02 and 0.3871328922666993 175s Multiply -1 and 0.5687 175s Multiply -0.5687 and 0.30490917676688184 175s Multiply -0.1734018488273257 and 0.30490917676688184 175s Multiply 1.5886 and 0.9485015883890924 175s Multiply -1 and 51.6512 175s Multiply -51.6512 and 0.30490917676688184 175s Multiply -15.748924871021568 and 0.30490917676688184 175s Multiply 0.865 and 0.00821337203135163 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 10.5109 175s Multiply -10.5109 and 0.30490917676688184 175s Multiply -3.2048698660790182 and 0.30490917676688184 175s Multiply 0.493002 and 0.3763656132000125 175s Multiply -1 and 26.1257 175s Multiply -26.1257 and 0.30490917676688184 175s Multiply -7.965965679458525 and 0.30490917676688184 175s Multiply 0.322912 and 0.0881340756126474 175s Multiply -1 and 3.14236 175s Multiply -3.14236 and 0.30490917676688184 175s Multiply -0.9581344007051789 and 0.30490917676688184 175s Multiply 0.140191 and 0.7466610304373589 175s Multiply -1 and 57.7997 175s Multiply -57.7997 and 0.30490917676688184 175s Multiply -17.62365894437274 and 0.30490917676688184 175s Multiply 0.04081 and 0.004637335421289795 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Function passed variables 0.11099266814183358 175s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 175s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs'] 175s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 13.2771 175s Multiply -13.2771 and 0.11099266814183358 175s Multiply -1.4736607541859386 and 0.11099266814183358 175s Multiply 3.0485 and 0.8491108472655889 175s Multiply -1 and 5.7011 175s Multiply -5.7011 and 0.11099266814183358 175s Multiply -0.6327803003434074 and 0.11099266814183358 175s Multiply 2.2868 and 0.9321756896230838 175s Multiply -1 and 0.3239 175s Multiply -0.3239 and 0.11099266814183358 175s Multiply -0.035950525211139894 and 0.11099266814183358 175s Multiply 1.5463 and 0.9960177057338953 175s Multiply -1 and 32.9089 175s Multiply -32.9089 and 0.11099266814183358 175s Multiply -3.6526466166127873 and 0.11099266814183358 175s Multiply 0.867 and 0.6666987436723893 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 20.8439 175s Multiply -20.8439 and 0.11099266814183358 175s Multiply -2.313520075481565 and 0.11099266814183358 175s Multiply 2.31 and 0.7735354603668174 175s Multiply -1 and 10.2075 175s Multiply -10.2075 and 0.11099266814183358 175s Multiply -1.1329576600577662 and 0.11099266814183358 175s Multiply 1.02 and 0.8818352837078964 175s Multiply -1 and 0.5687 175s Multiply -0.5687 and 0.11099266814183358 175s Multiply -0.06312153037226076 and 0.11099266814183358 175s Multiply 1.5886 and 0.9930184579202513 175s Multiply -1 and 51.6512 175s Multiply -51.6512 and 0.11099266814183358 175s Multiply -5.732904500727475 and 0.11099266814183358 175s Multiply 0.865 and 0.5292415332474727 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 10.5109 175s Multiply -10.5109 and 0.11099266814183358 175s Multiply -1.1666328355719984 and 0.11099266814183358 175s Multiply 0.493002 and 0.8785454022227172 175s Multiply -1 and 26.1257 175s Multiply -26.1257 and 0.11099266814183358 175s Multiply -2.8997611500731013 and 0.11099266814183358 175s Multiply 0.322912 and 0.7248052890535747 175s Multiply -1 and 3.14236 175s Multiply -3.14236 and 0.11099266814183358 175s Multiply -0.34877892066217214 and 0.11099266814183358 175s Multiply 0.140191 and 0.9620278265607721 175s Multiply -1 and 57.7997 175s Multiply -57.7997 and 0.11099266814183358 175s Multiply -6.4153429207975385 and 0.11099266814183358 175s Multiply 0.04081 and 0.49063440175116674 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Function passed variables 0.11971570659257974 175s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 175s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs'] 175s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 13.2771 175s Multiply -13.2771 and 0.11971570659257974 175s Multiply -1.5894774080003407 and 0.11971570659257974 175s Multiply 3.0485 and 0.8267231443789187 175s Multiply -1 and 5.7011 175s Multiply -5.7011 and 0.11971570659257974 175s Multiply -0.6825112148549564 and 0.11971570659257974 175s Multiply 2.2868 and 0.9215416430914565 175s Multiply -1 and 0.3239 175s Multiply -0.3239 and 0.11971570659257974 175s Multiply -0.03877591736533658 and 0.11971570659257974 175s Multiply 1.5463 and 0.9953686714839597 175s Multiply -1 and 32.9089 175s Multiply -32.9089 and 0.11971570659257974 175s Multiply -3.9397122166845477 and 0.11971570659257974 175s Multiply 0.867 and 0.6239747152965281 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 20.8439 175s Multiply -20.8439 and 0.11971570659257974 175s Multiply -2.495342216645073 and 0.11971570659257974 175s Multiply 2.31 and 0.7417584286682923 175s Multiply -1 and 10.2075 175s Multiply -10.2075 and 0.11971570659257974 175s Multiply -1.2219980750437576 and 0.11971570659257974 175s Multiply 1.02 and 0.8639050923674326 175s Multiply -1 and 0.5687 175s Multiply -0.5687 and 0.11971570659257974 175s Multiply -0.0680823223392001 and 0.11971570659257974 175s Multiply 1.5886 and 0.9918826021322389 175s Multiply -1 and 51.6512 175s Multiply -51.6512 and 0.11971570659257974 175s Multiply -6.183459904354655 and 0.11971570659257974 175s Multiply 0.865 and 0.4769911834315142 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 175s _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]] 175s Multiply -1 and 10.5109 175s Multiply -10.5109 and 0.11971570659257974 175s Multiply -1.2583198204239463 and 0.11971570659257974 175s Multiply 0.493002 and 0.8601567435315477 175s Multiply -1 and 26.1257 175s Multiply -26.1257 and 0.11971570659257974 175s Multiply -3.1276566357257605 and 0.11971570659257974 175s Multiply 0.322912 and 0.6876814038335244 175s Multiply -1 and 3.14236 175s Multiply -3.14236 and 0.11971570659257974 175s Multiply -0.37618984776825887 and 0.11971570659257974 175s Multiply 0.140191 and 0.9559632257698577 175s Multiply -1 and 57.7997 175s Multiply -57.7997 and 0.11971570659257974 175s Multiply -6.919531926339132 and 0.11971570659257974 175s Multiply 0.04081 and 0.43675772011205416 175s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.sin_theta_over_lambda'] 175s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 175s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 175s 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']} 175s 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}] 175s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 175s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33'] 175s _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'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 175s 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'])] 175s Executing function for _atom_site.site_symmetry_multiplicity: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 175s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 175s Executing function for _atom_site.fract_xyz: 175s _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)'] 175s _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)'] 175s _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)'] 175s Function passed variables 0.5505 0.6374 0.1605 175s Function passed variables 0.4009 0.5162 0.229 175s Function passed variables 0.2501 0.5707 0.6014 175s Function passed variables 0.417 0.693 0.4954 175s Function passed variables 0.3145 0.6704 0.6425 175s Function passed variables 0.2789 0.7488 0.8378 175s Function passed variables 0.3417 0.8529 0.8859 175s Function passed variables 0.4445 0.8778 0.7425 175s Function passed variables 0.4797 0.7975 0.5487 175s Function passed variables 0.4549 0.6092 0.2873 175s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 175s _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'] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s 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']} 175s 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]] 175s Function passed variables [0.5505, 0.6374, 0.1605] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 175s Aliases for _space_group_symop.r: [] 175s Executing function for _space_group_symop.r: 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 175s Aliases for _space_group_symop.seitz_matrix: [] 175s Executing function for _space_group_symop.seitz_matrix: 175s 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'] 175s 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'] 175s Function passed variables '+x,+y,+z' 175s Multiply 1 and 1 175s Multiply 1 and 1 175s Multiply 1 and 1 175s Function passed variables '1/2-x,1/2+y,-z' 175s Multiply 1 and 1 175s Multiply -1 and 1 175s Multiply 1 and 1 175s Multiply 1 and 1 175s Multiply -1 and 1 175s Function passed variables '-x,-y,-z' 175s Multiply -1 and 1 175s Multiply -1 and 1 175s Multiply -1 and 1 175s Function passed variables '1/2+x,1/2-y,+z' 175s Multiply 1 and 1 175s Multiply 1 and 1 175s Multiply 1 and 1 175s Multiply -1 and 1 175s Multiply 1 and 1 175s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 175s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 175s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 175s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 175s 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']} 175s 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]]] 175s 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]] 175s 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]] 175s 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]] 175s 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]] 175s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 175s _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]]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s 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']} 175s 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]]] 175s 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] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 175s Aliases for _space_group_symop.t: [] 175s Executing function for _space_group_symop.t: 175s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 175s Function passed variables array([[1., 0., 0., 0.], 175s [0., 1., 0., 0.], 175s [0., 0., 1., 0.], 175s [0., 0., 0., 1.]]) 175s Function passed variables array([[-1. , 0. , 0. , 0.5], 175s [ 0. , 1. , 0. , 0.5], 175s [ 0. , 0. , -1. , 0. ], 175s [ 0. , 0. , 0. , 1. ]]) 175s Function passed variables array([[-1., 0., 0., 0.], 175s [ 0., -1., 0., 0.], 175s [ 0., 0., -1., 0.], 175s [ 0., 0., 0., 1.]]) 175s Function passed variables array([[ 1. , 0. , 0. , 0.5], 175s [ 0. , -1. , 0. , 0.5], 175s [ 0. , 0. , 1. , 0. ], 175s [ 0. , 0. , 0. , 1. ]]) 175s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 175s _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]]] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s 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']} 175s 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]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 175s Aliases for _space_group.multiplicity: [] 175s Executing function for _space_group.multiplicity: 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s Set _space_group.multiplicity to derived value 4 175s Function passed variables [0.4009, 0.5162, 0.229] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.2501, 0.5707, 0.6014] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.417, 0.693, 0.4954] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.3145, 0.6704, 0.6425] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.2789, 0.7488, 0.8378] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.3417, 0.8529, 0.8859] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.4445, 0.8778, 0.7425] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.4797, 0.7975, 0.5487] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables [0.4549, 0.6092, 0.2873] 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 175s 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'] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 175s _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'] 175s _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] 175s 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']} 175s 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] 175s _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'] 175s Multiply 4.0 and 1.0 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 175s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 175s Executing function for _atom_site.type_symbol: 175s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s Function passed variables 'o1' 175s Function passed variables 'o2' 175s Function passed variables 'o3' 175s Function passed variables 'c1' 175s Function passed variables 'c2' 175s Function passed variables 'c3' 175s Function passed variables 'c4' 175s Function passed variables 'c5' 175s Function passed variables 'c6' 175s Function passed variables 'c7' 175s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y'] 175s _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'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s 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']} 175s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s 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]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 175s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 175s Executing function for _atom_type_scat.dispersion: 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s Function passed variables 0.047 0.032 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 175s Aliases for _reflns.apply_dispersion_to_fcalc: [] 175s **Tried pullbacks, obtained for reflns {} 175s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 175s Function passed variables 0.017 0.009 175s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 175s Function passed variables 0.0 0.0 175s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 175s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b4'] 175s _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'] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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']} 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.072055605205534+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 175s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 175s Executing function for _atom_site.tensor_beta: 175s _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)'] 175s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 175s Function passed variables 'o1' 'uani' 0.035 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 175s Aliases for _atom_site_aniso.matrix_u: [] 175s Executing function for _atom_site_aniso.matrix_u: 175s _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)'] 175s _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)'] 175s _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)'] 175s _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)'] 175s _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)'] 175s _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)'] 175s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 175s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 175s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 175s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 175s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 175s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 175s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 175s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 175s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 175s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 175s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_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.label'] 175s _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)'] 175s _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]]] 175s 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']} 175s 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]]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 175s Aliases for _cell.convert_uij_to_betaij: [] 175s Executing function for _cell.convert_uij_to_betaij: 175s Multiply 1.4142 and 3.141592653589793 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 175s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 175s Executing function for _cell.reciprocal_length_a: 175s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 175s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 175s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 175s Executing function for _cell.reciprocal_length_b: 175s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 175s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 175s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 175s Executing function for _cell.reciprocal_length_c: 175s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 175s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 175s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 175s [0. , 0.08920574, 0. ], 175s [0. , 0. , 0.20327278]]) 175s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Multiply matrix([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 175s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 175s [-0.00317061, 0.01307879, -0.00277429], 175s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'o2' 'uiso' 0.033 None 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 175s Aliases for _cell.convert_uiso_to_uij: [] 175s Executing function for _cell.convert_uiso_to_uij: 175s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 175s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 175s Executing function for _cell.reciprocal_angle_beta: 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s _cell.angle_gamma: is_value False provide_value True value '90.00000' 175s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s _cell.angle_gamma: is_value False provide_value True value '90.00000' 175s Multiply 1.0 and 1.0 175s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 175s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 175s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 175s Executing function for _cell.reciprocal_angle_alpha: 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s _cell.angle_gamma: is_value False provide_value True value '90.00000' 175s Multiply -0.014539825647274367 and 6.123233995736766e-17 175s _cell.angle_alpha: is_value False provide_value True value '90.00000' 175s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 175s _cell.angle_gamma: is_value False provide_value True value '90.00000' 175s Multiply 0.9998942911478927 and 1.0 175s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 175s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 175s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 175s 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]] 175s 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]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 175s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 175s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 175s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 175s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 175s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'o3' 'uani' 0.043 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 175s [-0.003, 0.033, -0.007], 175s [ 0.018, -0.007, 0.064]]) 175s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 175s [-0.00118898, 0.01307879, -0.00277429], 175s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c1' 'uani' 0.029 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 175s [ 0. , 0.036, -0.004], 175s [ 0.005, -0.004, 0.023]]) 175s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 175s [ 0. , 0.01426777, -0.00158531], 175s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c2' 'uani' 0.031 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 175s [ 0.003, 0.032, -0.007], 175s [ 0.003, -0.007, 0.035]]) 175s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 175s [ 0.00118898, 0.01268246, -0.00277429], 175s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c3' 'uani' 0.04 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 175s [ 0.011, 0.041, -0.01 ], 175s [ 0.003, -0.01 , 0.035]]) 175s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 175s [ 0.0043596 , 0.0162494 , -0.00396327], 175s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c4' 'uani' 0.045 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 175s [ 0.014, 0.034, -0.01 ], 175s [-0.006, -0.01 , 0.045]]) 175s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 175s [ 0.00554858, 0.01347511, -0.00396327], 175s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c5' 'uani' 0.045 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 175s [ 0.011, 0.042, -0.01 ], 175s [-0.002, -0.01 , 0.035]]) 175s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 175s [ 0.0043596 , 0.01664573, -0.00396327], 175s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c6' 'uani' 0.038 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 175s [ 0.003, 0.026, -0.005], 175s [-0.002, -0.005, 0.044]]) 175s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 175s [ 0.00118898, 0.0103045 , -0.00198163], 175s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Function passed variables 'c7' 'uani' 0.029 None 175s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 175s _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)'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 175s _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]]] 175s _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]] 175s Multiply array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 175s [ 0.005, 0.028, -0.002], 175s [ 0.006, -0.002, 0.031]]) 175s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 175s [ 0.00198163, 0.01109715, -0.00079265], 175s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 175s [0. , 0.39632687, 0. ], 175s [0. , 0. , 0.90310853]]) 175s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y'] 175s _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'] 175s _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]]] 175s 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']} 175s 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]]] 175s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 175s Aliases for _space_group_symop.rt: [] 175s Executing function for _space_group_symop.rt: 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Function passed variables array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Function passed variables array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Function passed variables array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Function passed variables array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 175s _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]] 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s 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']} 175s 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]]] 175s 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]] 175s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 175s Multiply 6.283185307179586 and 0.48150000000000004 175s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 175s Multiply 6.283185307179586 and -0.48150000000000004 175s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 175s Multiply 6.283185307179586 and -0.48150000000000004 175s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 175s Multiply 6.283185307179586 and 0.48150000000000004 175s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.072055605205534+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 175s Multiply 6.283185307179586 and 0.687 175s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 175s Multiply 6.283185307179586 and -0.687 175s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 175s Multiply 6.283185307179586 and -0.687 175s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 175s Multiply 6.283185307179586 and 0.687 175s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.072055605205534+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 175s Multiply 6.283185307179586 and 1.8042000000000002 175s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 175s Multiply 6.283185307179586 and -1.8042000000000002 175s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 175s Multiply 6.283185307179586 and -1.8042000000000002 175s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 175s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 175s Multiply 6.283185307179586 and 1.8042000000000002 175s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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], 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[0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 175s Multiply 6.283185307179586 and -1.4862 175s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, 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1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 175s Multiply 6.283185307179586 and -1.4862 175s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 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[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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 175s Multiply 6.283185307179586 and 1.4862 175s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 175s Multiply 6.283185307179586 and 1.9274999999999998 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 175s Multiply 6.283185307179586 and -1.9274999999999998 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 175s Multiply 6.283185307179586 and -1.9274999999999998 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 175s Multiply 6.283185307179586 and 1.9274999999999998 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 175s Multiply 6.283185307179586 and 2.5134 175s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 175s Multiply 6.283185307179586 and -2.5134 175s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 175s Multiply 6.283185307179586 and -2.5134 175s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 175s Multiply 6.283185307179586 and 2.5134 175s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 175s Multiply 6.283185307179586 and 2.6577 175s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 175s Multiply 6.283185307179586 and -2.6577 175s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 175s Multiply 6.283185307179586 and -2.6577 175s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 175s Multiply 6.283185307179586 and 2.6577 175s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 175s Multiply 6.283185307179586 and 2.2275 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 175s Multiply 6.283185307179586 and -2.2275 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 175s Multiply 6.283185307179586 and -2.2275 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 175s Multiply 6.283185307179586 and 2.2275 175s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 175s Multiply 6.283185307179586 and 1.6461 175s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 175s Multiply 6.283185307179586 and -1.6461 175s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 175s Multiply 6.283185307179586 and -1.6461 175s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 175s Multiply 6.283185307179586 and 1.6461 175s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (2.474040613088555+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 175s Multiply 6.283185307179586 and 0.8619 175s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 175s Multiply 6.283185307179586 and -0.8619 175s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 175s Multiply 6.283185307179586 and -0.8619 175s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 175s Multiply -1 and array([0, 0, 3]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 175s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 175s Multiply 6.283185307179586 and 0.8619 175s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 175s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 175s _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'] 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.136183774059499+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 175s Multiply 6.283185307179586 and 0.7978999999999999 175s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 175s Multiply 6.283185307179586 and 0.9769 175s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 175s Multiply 6.283185307179586 and -0.7978999999999999 175s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 175s Multiply 6.283185307179586 and 0.023100000000000037 175s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.136183774059499+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 175s Multiply 6.283185307179586 and 0.7452 175s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 175s Multiply 6.283185307179586 and 0.7872 175s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 175s Multiply 6.283185307179586 and -0.7452 175s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 175s Multiply 6.283185307179586 and 0.21280000000000002 175s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.136183774059499+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 175s Multiply 6.283185307179586 and 1.1721 175s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 175s Multiply 6.283185307179586 and 0.46929999999999994 175s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 175s Multiply 6.283185307179586 and -1.1721 175s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 175s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 175s Multiply 6.283185307179586 and 0.5307000000000001 175s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 175s Multiply 6.283185307179586 and 1.1884 175s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 175s Multiply 6.283185307179586 and 0.6976 175s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 175s Multiply 6.283185307179586 and -1.1884 175s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 175s Multiply 6.283185307179586 and 0.30240000000000006 175s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 175s Multiply 6.283185307179586 and 1.3129 175s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 175s Multiply 6.283185307179586 and 0.5278999999999999 175s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 175s Multiply 6.283185307179586 and -1.3129 175s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 175s Multiply 6.283185307179586 and 0.47209999999999996 175s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.972555898138409 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 175s Multiply 6.283185307179586 and 1.5866 175s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.958730971732089 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 175s Multiply 6.283185307179586 and 0.41100000000000014 175s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.972555898138409 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 175s Multiply 6.283185307179586 and -1.5866 175s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.958730971732089 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 175s Multiply 6.283185307179586 and 0.589 175s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 175s Multiply 6.283185307179586 and 1.7388 175s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 175s Multiply 6.283185307179586 and 0.46699999999999997 175s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 175s Multiply 6.283185307179586 and -1.7388 175s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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, 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(19.816967805362314+0.036j) and 0.9519894762588565 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 175s Multiply 6.283185307179586 and 0.533 175s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.972403145927135 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 175s Multiply 6.283185307179586 and 1.6203 175s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 175s Multiply 6.283185307179586 and 0.6353000000000001 175s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.972403145927135 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 175s Multiply 6.283185307179586 and -1.6203 175s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 175s Multiply 6.283185307179586 and 0.3647 175s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 175s Multiply 6.283185307179586 and 1.3462 175s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 175s Multiply 6.283185307179586 and 0.7487999999999999 175s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 175s Multiply 6.283185307179586 and -1.3462 175s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 175s Multiply 6.283185307179586 and 0.2512 175s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.954241951340578+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 175s Multiply 6.283185307179586 and 0.8965 175s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 175s Multiply 6.283185307179586 and 0.8219 175s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 175s Multiply 6.283185307179586 and -0.8965 175s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 175s Multiply -1 and array([0, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 175s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 175s Multiply 6.283185307179586 and 0.17810000000000004 175s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 175s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 175s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 175s _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'] 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.0055715899384134+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 175s Multiply 6.283185307179586 and 1.3484 175s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 175s Multiply 6.283185307179586 and 0.9264 175s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 175s Multiply 6.283185307179586 and -1.3484 175s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 175s [-0.00122291, 0.00518347, -0.00250548], 175s [ 0.00592163, -0.00250548, 0.03507102]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 175s Multiply 6.283185307179586 and 1.0736 175s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.0055715899384134+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 175s Multiply 6.283185307179586 and 1.1461000000000001 175s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 175s Multiply 6.283185307179586 and 0.8863 175s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 175s Multiply 6.283185307179586 and -1.1461000000000001 175s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 175s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 175s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 175s Multiply 6.283185307179586 and 1.1137000000000001 175s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (7.0055715899384134+0.032j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 175s Multiply 6.283185307179586 and 1.4222000000000001 175s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 175s Multiply 6.283185307179586 and 0.7192 175s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 175s Multiply 6.283185307179586 and -1.4222000000000001 175s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 175s [-0.00045859, 0.00518347, -0.00250548], 175s [ 0.00626996, -0.00250548, 0.05219872]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 175s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 175s Multiply 6.283185307179586 and 1.2808000000000002 175s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 175s Multiply 6.283185307179586 and 1.6054 175s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.965677067624235 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 175s Multiply 6.283185307179586 and 0.7806 175s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 175s Multiply 6.283185307179586 and -1.6054 175s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 175s [ 0. , 0.0056547 , -0.0014317 ], 175s [ 0.00174166, -0.0014317 , 0.01875892]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.965677067624235 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 175s Multiply 6.283185307179586 and 1.2194 175s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 175s Multiply 6.283185307179586 and 1.6274 175s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 175s Multiply 6.283185307179586 and 0.7133999999999999 175s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 175s Multiply 6.283185307179586 and -1.6274 175s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 175s [ 0.00045859, 0.0050264 , -0.00250548], 175s [ 0.00104499, -0.00250548, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 175s Multiply 6.283185307179586 and 1.2866 175s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 175s Multiply 6.283185307179586 and 1.8655 175s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 175s Multiply 6.283185307179586 and 0.6321000000000002 175s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 175s Multiply 6.283185307179586 and -1.8655 175s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 175s [ 0.00168151, 0.00644007, -0.00357926], 175s [ 0.00104499, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 175s Multiply 6.283185307179586 and 1.3679 175s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 175s Multiply 6.283185307179586 and 2.0805 175s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 175s Multiply 6.283185307179586 and 0.6253000000000001 175s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 175s Multiply 6.283185307179586 and -2.0805 175s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 175s [ 0.0021401 , 0.00534055, -0.00357926], 175s [-0.00208999, -0.00357926, 0.03670223]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 175s Multiply 6.283185307179586 and 1.3747 175s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 175s Multiply 6.283185307179586 and 2.0648 175s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 175s Multiply 6.283185307179586 and 0.6908 175s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 175s Multiply 6.283185307179586 and -2.0648 175s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 175s [ 0.00168151, 0.00659715, -0.00357926], 175s [-0.00069666, -0.00357926, 0.02854618]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 175s Multiply 6.283185307179586 and 1.3092000000000001 175s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 175s Multiply 6.283185307179586 and 1.8259 175s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 175s Multiply 6.283185307179586 and 0.7690999999999999 175s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 175s Multiply 6.283185307179586 and -1.8259 175s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 175s [ 0.00045859, 0.00408395, -0.00178963], 175s [-0.00069666, -0.00178963, 0.03588662]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 175s Multiply 6.283185307179586 and 1.2309 175s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 175s _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] 175s _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'] 175s Multiply 4.0 and 1.0 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 175s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 175s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 175s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 175s _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'] 175s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 175s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 175s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 175s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 175s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 175s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 175s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 175s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 175s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 175s _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]] 175s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 175s 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)] 175s Multiply 4.0 and (4.815547239854071+0.009j) 175s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 175s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 175s 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'] 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) 175s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[1., 0., 0.], 175s [0., 1., 0.], 175s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 175s Multiply 6.283185307179586 and 1.3514 175s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., 1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 175s Multiply 6.283185307179586 and 0.8669999999999999 175s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s _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]]] 175s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) 175s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[-1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 175s Multiply 6.283185307179586 and -1.3514 175s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 175s Multiply -1 and array([1, 1, 1]) 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s _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]]] 175s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 175s [ 0.00076432, 0.0043981 , -0.00071585], 175s [ 0.00208999, -0.00071585, 0.02528376]]) 175s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) 175s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 175s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 175s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 175s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 175s Multiply array([[ 1., 0., 0.], 175s [ 0., -1., 0.], 175s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 175s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 175s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 175s Multiply 6.283185307179586 and 1.133 175s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 175s _space_group.multiplicity: is_value True provide_value True value 4 175s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 175s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 175s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 175s 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']} 177s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]. 177s Function passed variables (-24.483011935688943-0.14531513873147284j) 177s Function passed variables (-32.10013070476691-0.022105624142555236j) 177s Function passed variables (6.968572973478574+0.03567944175180271j) 177s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.form_factor_table', '_refln.f_complex', '_refln.sin_theta_over_lambda'] 177s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 177s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 177s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 177s 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']} 177s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 177s CIF_CORE3.0.06 is a DDLm dictionary 177s Import mode All applied to following frames 177s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 177s TEMPL_ATTR1.4.08 is a DDLm dictionary 177s Import mode All applied to following frames 177s [] 177s Loopable cats:[] 177s Expansion list:{} 177s Expansion cat/obj values: {} 177s Keys for categories{} 177s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 177s COM_VAL1.4.05 is a DDLm dictionary 177s Import mode All applied to following frames 177s [] 177s Loopable cats:[] 177s Expansion list:{} 177s Expansion cat/obj values: {} 177s Keys for categories{} 177s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 177s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 177s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 177s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 177s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 177s Doing full dictionary initialisation 177s Target id: _geom_bond.distance 177s Found explicit loop category alias: b for geom_bond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _atom_sites_cartn_transform.mat_23 177s Target id: _refln.d_spacing 177s Target id: _atom_sites_cartn_transform.mat_22 177s Target id: _model_site.type_symbol 177s Target id: _refln.b_calc 177s Target id: _cell.vector_b 177s Target id: _diffrn_orient_refln.hkl 177s Found explicit loop category alias: a for diffrn_orient_refln 177s Target id: _diffrn_reflns.limit_min 177s Found explicit loop category alias: t for diffrn_reflns 177s Target id: _cell.reciprocal_angle_gamma 177s Found explicit loop category alias: c for cell 177s Target id: _cell.vector_c 177s Target id: _atom_sites_cartn_transform.mat_13 177s Target id: _atom_sites_fract_transform.matrix 177s Found explicit loop category alias: a for atom_sites_fract_transform 177s Target id: _space_group.crystal_system 177s Target id: _refln.f_squared_meas 177s Target id: _refine_diff.density_min 177s Target id: _atom_type_scat.hi_ang_fox_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: atom_type 177s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 177s typelist = list() 177s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_atom_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 177s if type not in typelist: 177s typelist = drel_runtime.aug_append(typelist,type) 177s 177s 177s 177s for type in copy(typelist): 177s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 177s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 177s 177s 177s 177s Target id: _diffrn_orient_matrix.ubij 177s Found explicit loop category alias: o for diffrn_orient_matrix 177s Target id: _space_group_symop.rt 177s Target id: _model_site.radius_contact 177s Found explicit loop category alias: m for model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s Target id: _space_group_symop.t 177s Target id: _atom_sites_cartn_transform.vector 177s Target id: _refln.f_meas 177s Target id: _atom_sites_cartn_transform.mat_31 177s Target id: _cell.atomic_mass 177s Target id: _refln.f_calc 177s Target id: _refln.intensity_calc 177s Target id: _space_group_symop.id 177s Target id: _atom_sites_fract_transform.vector 177s Found explicit loop category alias: t for atom_sites_fract_transform 177s Target id: _reflns.limit_max 177s Found explicit loop category alias: t for reflns 177s Target id: _cell.volume 177s Found explicit loop category alias: c for cell 177s Target id: _model_site.cartn_xyz 177s Found explicit loop category alias: m for model_site 177s Target id: _cell.reciprocal_orthogonal_matrix 177s Target id: _atom_site.tensor_beta 177s Found explicit loop category alias: a for atom_site 177s Target id: _refine_ls.r_factor_all 177s Target id: _exptl_crystal.density_diffrn 177s Target id: _atom_site.cartn_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _atom_sites_cartn_transform.mat_33 177s Target id: _diffrn_reflns_transf_matrix.tij 177s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 177s Target id: _atom_site.fract_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _cell.convert_uiso_to_uij 177s Found explicit loop category alias: c for cell 177s Target id: geom_contact 177s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 177s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range1 = range(len(ciffile[__pycitems[0]])) 177s for __pi1 in __loop_range1: 177s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 177s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 177s 177s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_model_site.label'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range2 = range(len(ciffile[__pycitems[0]])) 177s for __pi2 in __loop_range2: 177s if ciffile["_model_site.symop"][__pi2]!='1_555': 177s continue 177s 177s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 177s 177s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 177s 177s label = ciffile["_model_site.label"][__pi2] 177s 177s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 177s print('names in cat = %s' % repr(__pyallitems)) 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('names in cat -> %s' % repr(__pycitems)) 177s if len(__pycitems)==0: 177s __pydummy = ciffile['_space_group_symop.id'] 177s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 177s print('After category creation, names in cat ->' + repr(__pycitems)) 177s 177s __loop_range3 = range(len(ciffile[__pycitems[0]])) 177s for ns in __loop_range3: 177s 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]) 177s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 177s tran = list( StarList([i,j,k])) 177s bxyz = drel_runtime.drel_add(axyz,tran) 177s 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 177s 177s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 177s 177s if dradc: 177s continue 177s 177s 177s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 177s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 177s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 177s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 177s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s 177s 178s 178s Target id: _atom_site_aniso.type_symbol 178s Target id: _space_group.multiplicity 178s Target id: _atom_sites_cartn_transform.mat_11 178s Target id: _reflns_shell.d_res_limits 178s Found explicit loop category alias: s for reflns_shell 178s Target id: _cell_measurement_refln.hkl 178s Found explicit loop category alias: c for cell_measurement_refln 178s Target id: _cell.reciprocal_angle_beta 178s Found explicit loop category alias: c for cell 178s Target id: _refln.b_meas 178s Target id: _cell.orthogonal_matrix 178s Found explicit loop category alias: c for cell 178s Target id: _model_site.adp_matrix_beta 178s Found explicit loop category alias: m for model_site 178s Set sub_subject to atom_site 178s Set sub_subject to space_group_symop 178s Target id: _refln.hkl 178s Found explicit loop category alias: r for refln 178s Target id: _atom_type_scat.dispersion_real 178s Found explicit loop category alias: q for atom_type_scat 178s Target id: _geom_hbond.distance_ha 178s Found explicit loop category alias: g for geom_hbond 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Target id: _display_colour.rgb 178s Found explicit loop category alias: c for display_colour 178s Target id: _cell.reciprocal_length_c 178s Target id: _refln.a_calc 178s Target id: _diffrn_reflns.limit_max 178s Found explicit loop category alias: t for diffrn_reflns 178s Target id: _cell.reciprocal_vector_a 178s Found explicit loop category alias: c for cell 178s Target id: _geom_hbond.distance_dh 178s Found explicit loop category alias: g for geom_hbond 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Target id: _geom_angle.value 178s Found explicit loop category alias: a for geom_angle 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Target id: geom_bond 178s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 178s dmin = ciffile['_geom.bond_distance_min'] 178s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_model_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range1 = range(len(ciffile[__pycitems[0]])) 178s for i in __loop_range1: 178s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 178s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_model_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range2 = range(len(ciffile[__pycitems[0]])) 178s for j in __loop_range2: 178s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 178s continue 178s 178s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 178s 178s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 178s continue 178s 178s 178s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 178s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 178s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 178s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 178s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 178s 178s 178s 178s 178s 178s 178s Target id: _geom_hbond.distance_da 178s Found explicit loop category alias: g for geom_hbond 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Target id: _atom_type_scat.dispersion_imag 178s Found explicit loop category alias: q for atom_type_scat 178s Target id: _geom_contact.distance 178s Found explicit loop category alias: c for geom_contact 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_site 178s Target id: geom_angle 178s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 178s dmin = ciffile['_geom.bond_distance_min'] 178s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_model_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range1 = range(len(ciffile[__pycitems[0]])) 178s for i in __loop_range1: 178s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 178s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_model_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range2 = range(len(ciffile[__pycitems[0]])) 178s for j in __loop_range2: 178s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 178s continue 178s 178s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 178s 178s d1 = numpy.linalg.norm( v1) 178s 178s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 178s continue 178s 178s 178s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 178s 178s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_model_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range3 = range(len(ciffile[__pycitems[0]])) 178s __loop_range3 = [a for a in __loop_range3 if a > j] 178s for k in __loop_range3: 178s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 178s continue 178s 178s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 178s 178s d2 = numpy.linalg.norm( v2) 178s 178s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 178s continue 178s 178s 178s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 178s 178s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 178s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 178s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 178s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 178s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 178s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 178s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 178s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 178s 178s 178s 178s 178s 178s 178s 178s 178s Target id: _cell.reciprocal_metric_tensor 178s Found explicit loop category alias: c for cell 178s Target id: _cell.reciprocal_vector_b 178s Found explicit loop category alias: c for cell 178s Target id: _atom_site.type_symbol 178s Target id: _atom_site_aniso.matrix_u 178s Found explicit loop category alias: a for atom_site_aniso 178s Target id: _exptl_crystal_face.hkl 178s Found explicit loop category alias: f for exptl_crystal_face 178s Target id: _atom_type.number_in_cell 178s Found explicit loop category alias: t for atom_type 178s Target id: _refln.a_meas 178s Target id: _refln.form_factor_table 178s Found explicit loop category alias: r for refln 178s Target id: _cell.vector_a 178s Target id: _model_site.adp_eigen_system 178s Target id: geom_torsion 178s Syntax error at position 1410, line 45964 token =, value = 178s Surrounding text: .atom_site_label_1 = m1.label 178s .atom_site_label_2 *= m2.label 178s .atom_site_label_3 = m3.label 178s 178s Syntax error in method for geom_torsion; leaving as is 178s ("", 'SyntaxError()') 178s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 178s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 178s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 178s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 178s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 178s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 178s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 178s tok = call_errorfunc(self.errorfunc, errtoken, self) 178s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 178s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 178s r = errorfunc(token) 178s ^^^^^^^^^^^^^^^^ 178s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 178s raise SyntaxError 178s None 178s Target id: _atom_sites_cartn_transform.mat_21 178s Target id: _cell.reciprocal_angle_alpha 178s Found explicit loop category alias: c for cell 178s Target id: _refln.f_squared_calc 178s Target id: _space_group_symop.seitz_matrix 178s Target id: _atom_sites_cartn_transform.matrix 178s Target id: model_site 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_type 178s Found category used as item tag: subscribing 178s Set sub_subject to atom_type 178s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 178s atomlist = list() 178s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_atom_site.label'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range1 = range(len(ciffile[__pycitems[0]])) 178s for __pi1 in __loop_range1: 178s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 178s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 178s 178s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 178s 178s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 178s 178s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 178s 178s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 178s 178s 178s molelist = list() 178s dmin = ciffile['_geom.bond_distance_min'] 178s m = 0 178s n = 0 178s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 178s if m1!=0: 178s continue 178s 178s m = drel_runtime.aug_add(m,1) 178s 178s n = drel_runtime.aug_add(n,1) 178s 178s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 178s 178s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 178s 178s while True: 178s connect = "no" 178s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 178s if m2!=m: 178s continue 178s 178s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 178s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 178s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 178s print('names in cat = %s' % repr(__pyallitems)) 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('names in cat -> %s' % repr(__pycitems)) 178s if len(__pycitems)==0: 178s __pydummy = ciffile['_space_group_symop.id'] 178s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 178s print('After category creation, names in cat ->' + repr(__pycitems)) 178s 178s __loop_range2 = range(len(ciffile[__pycitems[0]])) 178s for ns in __loop_range2: 178s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 178s bxyz,tran = Closest( axyz,a2,ciffile) 178s 178s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 178s 178s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 178s 178s 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 }"] 178s 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 }"] 178s 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 }"] 178s 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 }'] 178s 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 }'] 178s 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 }"] 178s 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 }'] 178s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 178s def AtomType (s,ciffile): 178s m = len( s) 178s n = 1 178s 178s if m>1 and s[1] not in '0123456789': 178s n = 2 178s 178s 178s if m>2 and s[2] in '+-': 178s n = 3 178s 178s 178s if m>3 and s[3] in '+-': 178s n = 4 178s 178s 178s AtomType = s[0:n] 178s 178s 178s return AtomType 178s 178s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 178s def SymLat (s,ciffile): 178s if s[0]==' ': 178s v = StarList([5,5,5]) 178s 178s else: 178s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 178s 178s SymLat = numpy.subtract(v,5) 178s 178s 178s return SymLat 178s 178s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 178s def SymKey (s,ciffile): 178s if s=='.': 178s n = 1 178s 178s else: 178s n = int( s[0]) 178s 178s SymKey = n 178s 178s 178s return SymKey 178s 178s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 178s def Closest (v,w,ciffile): 178s d = numpy.subtract(v,w) 178s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 178s 178s Closest = list( [drel_runtime.drel_add(v,t),t]) 178s 178s 178s return Closest 178s 178s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 178s def SeitzFromJones (j,ciffile): 178s joneschrs = "123456xyz/,+- " 178s 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') 178s 178s axis = 0 178s 178s sign = 1 178s 178s inum = 0 178s 178s for i in range(0,numpy.subtract(len( j),1)+1,1): 178s c = j[i] 178s if c not in joneschrs: 178s print( 'illegal char in symmetry xyz') 178s 178s 178s if c==' ': 178s continue 178s 178s 178s if c==',': 178s axis = drel_runtime.aug_add(axis,1) 178s inum = 0 178s 178s sign = 1 178s 178s 178s elif c=='+': 178s sign = drel_runtime.drel_dot(+1,1) 178s 178s elif c=='-': 178s sign = drel_runtime.drel_dot(-1,1) 178s 178s elif c=='x': 178s s[axis,0] = sign 178s 178s elif c=='y': 178s s[axis,1] = sign 178s 178s elif c=='z': 178s s[axis,2] = sign 178s 178s else: 178s if inum==0: 178s m = int( c) 178s 178s if inum==1 and c!='/': 178s print( 'illegal num in symmetry xyz') 178s 178s 178s if inum==2: 178s n = int( c) 178s if n==5: 178s print( 'illegal translation in symmetry xyz') 178s 178s 178s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 178s 178s sign = 1 178s 178s 178s 178s inum = drel_runtime.aug_add(inum,1) 178s 178s 178s 178s 178s 178s SeitzFromJones = s 178s 178s 178s return SeitzFromJones 178s 178s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 178s def Symop (n,t,ciffile): 178s d = drel_runtime.drel_add(t,5) 178s 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])) 178s 178s 178s return Symop 178s 178s Set sub_subject to space_group_symop 178s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 178s def SymEquiv (c,x,ciffile): 178s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 178s 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)) 178s 178s 178s return SymEquiv 178s 178s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 178s All recursive calls will set allow_defaults to False 178s Recursion watch: call stack: ['_atom_type.number_in_cell'] 178s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 178s Executing function for _atom_type.number_in_cell: 178s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 178s Function passed variables 'o' 178s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 178s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33'] 178s _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'] 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 178s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 178s Executing function for _atom_site.type_symbol: 178s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 178s Function passed variables 'o1' 178s Function passed variables 'o2' 178s Function passed variables 'o3' 178s Function passed variables 'c1' 178s Function passed variables 'c2' 178s Function passed variables 'c3' 178s Function passed variables 'c4' 178s Function passed variables 'c5' 178s Function passed variables 'c6' 178s Function passed variables 'c7' 178s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 178s _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'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s 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']} 178s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 178s 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'])] 178s Executing function for _atom_site.site_symmetry_multiplicity: 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 178s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 178s Executing function for _atom_site.fract_xyz: 178s _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)'] 178s _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)'] 178s _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)'] 178s Function passed variables 0.5505 0.6374 0.1605 178s Function passed variables 0.4009 0.5162 0.229 178s Function passed variables 0.2501 0.5707 0.6014 178s Function passed variables 0.417 0.693 0.4954 178s Function passed variables 0.3145 0.6704 0.6425 178s Function passed variables 0.2789 0.7488 0.8378 178s Function passed variables 0.3417 0.8529 0.8859 178s Function passed variables 0.4445 0.8778 0.7425 178s Function passed variables 0.4797 0.7975 0.5487 178s Function passed variables 0.4549 0.6092 0.2873 178s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_y'] 178s _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'] 178s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 178s 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']} 178s 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]] 178s Function passed variables [0.5505, 0.6374, 0.1605] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 178s Aliases for _space_group_symop.r: [] 178s Executing function for _space_group_symop.r: 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 178s Aliases for _space_group_symop.seitz_matrix: [] 178s Executing function for _space_group_symop.seitz_matrix: 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s Function passed variables '+x,+y,+z' 178s Multiply 1 and 1 178s Multiply 1 and 1 178s Multiply 1 and 1 178s Function passed variables '1/2-x,1/2+y,-z' 178s Multiply 1 and 1 178s Multiply -1 and 1 178s Multiply 1 and 1 178s Multiply 1 and 1 178s Multiply -1 and 1 178s Function passed variables '-x,-y,-z' 178s Multiply -1 and 1 178s Multiply -1 and 1 178s Multiply -1 and 1 178s Function passed variables '1/2+x,1/2-y,+z' 178s Multiply 1 and 1 178s Multiply 1 and 1 178s Multiply 1 and 1 178s Multiply -1 and 1 178s Multiply 1 and 1 178s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 178s _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'] 178s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 178s 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']} 178s 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]]] 178s 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]] 178s 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]] 178s 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]] 178s 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]] 178s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 178s _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'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s 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']} 178s 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]]] 178s 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] 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 178s Aliases for _space_group_symop.t: [] 178s Executing function for _space_group_symop.t: 178s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 178s Function passed variables array([[1., 0., 0., 0.], 178s [0., 1., 0., 0.], 178s [0., 0., 1., 0.], 178s [0., 0., 0., 1.]]) 178s Function passed variables array([[-1. , 0. , 0. , 0.5], 178s [ 0. , 1. , 0. , 0.5], 178s [ 0. , 0. , -1. , 0. ], 178s [ 0. , 0. , 0. , 1. ]]) 178s Function passed variables array([[-1., 0., 0., 0.], 178s [ 0., -1., 0., 0.], 178s [ 0., 0., -1., 0.], 178s [ 0., 0., 0., 1.]]) 178s Function passed variables array([[ 1. , 0. , 0. , 0.5], 178s [ 0. , -1. , 0. , 0.5], 178s [ 0. , 0. , 1. , 0. ], 178s [ 0. , 0. , 0. , 1. ]]) 178s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 178s _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'] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s 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']} 178s 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]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 178s Aliases for _space_group.multiplicity: [] 178s Executing function for _space_group.multiplicity: 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s Set _space_group.multiplicity to derived value 4 178s Function passed variables [0.4009, 0.5162, 0.229] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.2501, 0.5707, 0.6014] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.417, 0.693, 0.4954] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.3145, 0.6704, 0.6425] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.2789, 0.7488, 0.8378] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.3417, 0.8529, 0.8859] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.4445, 0.8778, 0.7425] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.4797, 0.7975, 0.5487] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Function passed variables [0.4549, 0.6092, 0.2873] 178s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 178s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 178s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[1., 0., 0.], 178s [0., 1., 0.], 178s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., 1., 0.], 178s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[-1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 178s Multiply array([[ 1., 0., 0.], 178s [ 0., -1., 0.], 178s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 178s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 178s _space_group.multiplicity: is_value True provide_value True value 4 178s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_y'] 178s _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'] 178s _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] 178s 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']} 178s 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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s Function passed variables 'c' 178s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 178s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 178s _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'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _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'] 178s _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] 178s Multiply 1.0 and 4.0 178s Function passed variables 'h' 178s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 178s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 178s _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'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 178s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol'] 180s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008']x 180s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 180s Turning [12.0, 28.0, 0.0] into string 180s 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']} 180s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 180s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 180s CIF_CORE3.0.06 is a DDLm dictionary 180s Import mode All applied to following frames 180s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 180s TEMPL_ATTR1.4.08 is a DDLm dictionary 180s Import mode All applied to following frames 180s [] 180s Loopable cats:[] 180s Expansion list:{} 180s Expansion cat/obj values: {} 180s Keys for categories{} 180s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 180s COM_VAL1.4.05 is a DDLm dictionary 180s Import mode All applied to following frames 180s [] 180s Loopable cats:[] 180s Expansion list:{} 180s Expansion cat/obj values: {} 180s Keys for categories{} 180s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 180s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 180s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 180s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 180s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 180s Doing full dictionary initialisation 180s Target id: _geom_bond.distance 180s Found explicit loop category alias: b for geom_bond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _atom_sites_cartn_transform.mat_23 180s Target id: _refln.d_spacing 180s Target id: _atom_sites_cartn_transform.mat_22 180s Target id: _model_site.type_symbol 180s Target id: _refln.b_calc 180s Target id: _cell.vector_b 180s Target id: _diffrn_orient_refln.hkl 180s Found explicit loop category alias: a for diffrn_orient_refln 180s Target id: _diffrn_reflns.limit_min 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _cell.reciprocal_angle_gamma 180s Found explicit loop category alias: c for cell 180s Target id: _cell.vector_c 180s Target id: _atom_sites_cartn_transform.mat_13 180s Target id: _atom_sites_fract_transform.matrix 180s Found explicit loop category alias: a for atom_sites_fract_transform 180s Target id: _space_group.crystal_system 180s Target id: _refln.f_squared_meas 180s Target id: _refine_diff.density_min 180s Target id: _atom_type_scat.hi_ang_fox_coeffs 180s Found explicit loop category alias: t for atom_type_scat 180s Target id: atom_type 180s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 180s typelist = list() 180s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_atom_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 180s if type not in typelist: 180s typelist = drel_runtime.aug_append(typelist,type) 180s 180s 180s 180s for type in copy(typelist): 180s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 180s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 180s 180s 180s 180s Target id: _diffrn_orient_matrix.ubij 180s Found explicit loop category alias: o for diffrn_orient_matrix 180s Target id: _space_group_symop.rt 180s Target id: _model_site.radius_contact 180s Found explicit loop category alias: m for model_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type 180s Target id: _space_group_symop.t 180s Target id: _atom_sites_cartn_transform.vector 180s Target id: _refln.f_meas 180s Target id: _atom_sites_cartn_transform.mat_31 180s Target id: _cell.atomic_mass 180s Target id: _refln.f_calc 180s Target id: _refln.intensity_calc 180s Target id: _space_group_symop.id 180s Target id: _atom_sites_fract_transform.vector 180s Found explicit loop category alias: t for atom_sites_fract_transform 180s Target id: _reflns.limit_max 180s Found explicit loop category alias: t for reflns 180s Target id: _cell.volume 180s Found explicit loop category alias: c for cell 180s Target id: _model_site.cartn_xyz 180s Found explicit loop category alias: m for model_site 180s Target id: _cell.reciprocal_orthogonal_matrix 180s Target id: _atom_site.tensor_beta 180s Found explicit loop category alias: a for atom_site 180s Target id: _refine_ls.r_factor_all 180s Target id: _exptl_crystal.density_diffrn 180s Target id: _atom_site.cartn_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _atom_sites_cartn_transform.mat_33 180s Target id: _diffrn_reflns_transf_matrix.tij 180s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 180s Target id: _atom_site.fract_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _cell.convert_uiso_to_uij 180s Found explicit loop category alias: c for cell 180s Target id: geom_contact 180s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 180s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 180s 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for __pi2 in __loop_range2: 180s if ciffile["_model_site.symop"][__pi2]!='1_555': 180s continue 180s 180s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 180s 180s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 180s 180s label = ciffile["_model_site.label"][__pi2] 180s 180s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_space_group_symop.id'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range3 = range(len(ciffile[__pycitems[0]])) 180s for ns in __loop_range3: 180s 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]) 180s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 180s tran = list( StarList([i,j,k])) 180s bxyz = drel_runtime.drel_add(axyz,tran) 180s 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 180s 180s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 180s 180s if dradc: 180s continue 180s 180s 180s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 180s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 180s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 180s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 180s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s 180s Target id: _atom_site_aniso.type_symbol 180s Target id: _space_group.multiplicity 180s Target id: _atom_sites_cartn_transform.mat_11 180s Target id: _reflns_shell.d_res_limits 180s Found explicit loop category alias: s for reflns_shell 180s Target id: _cell_measurement_refln.hkl 180s Found explicit loop category alias: c for cell_measurement_refln 180s Target id: _cell.reciprocal_angle_beta 180s Found explicit loop category alias: c for cell 180s Target id: _refln.b_meas 180s Target id: _cell.orthogonal_matrix 180s Found explicit loop category alias: c for cell 180s Target id: _model_site.adp_matrix_beta 180s Found explicit loop category alias: m for model_site 180s Set sub_subject to atom_site 180s Set sub_subject to space_group_symop 180s Target id: _refln.hkl 180s Found explicit loop category alias: r for refln 180s Target id: _atom_type_scat.dispersion_real 180s Found explicit loop category alias: q for atom_type_scat 180s Target id: _geom_hbond.distance_ha 180s Found explicit loop category alias: g for geom_hbond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _display_colour.rgb 180s Found explicit loop category alias: c for display_colour 180s Target id: _cell.reciprocal_length_c 180s Target id: _refln.a_calc 180s Target id: _diffrn_reflns.limit_max 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _cell.reciprocal_vector_a 180s Found explicit loop category alias: c for cell 180s Target id: _geom_hbond.distance_dh 180s Found explicit loop category alias: g for geom_hbond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _geom_angle.value 180s Found explicit loop category alias: a for geom_angle 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: geom_bond 180s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 180s dmin = ciffile['_geom.bond_distance_min'] 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for i in __loop_range1: 180s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for j in __loop_range2: 180s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 180s continue 180s 180s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 180s 180s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 180s continue 180s 180s 180s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 180s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 180s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 180s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 180s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 180s 180s 180s 180s 180s 180s 180s Target id: _geom_hbond.distance_da 180s Found explicit loop category alias: g for geom_hbond 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _atom_type_scat.dispersion_imag 180s Found explicit loop category alias: q for atom_type_scat 180s Target id: _geom_contact.distance 180s Found explicit loop category alias: c for geom_contact 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: geom_angle 180s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 180s dmin = ciffile['_geom.bond_distance_min'] 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for i in __loop_range1: 180s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for j in __loop_range2: 180s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 180s continue 180s 180s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 180s 180s d1 = numpy.linalg.norm( v1) 180s 180s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 180s continue 180s 180s 180s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 180s 180s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_model_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range3 = range(len(ciffile[__pycitems[0]])) 180s __loop_range3 = [a for a in __loop_range3 if a > j] 180s for k in __loop_range3: 180s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 180s continue 180s 180s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 180s 180s d2 = numpy.linalg.norm( v2) 180s 180s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 180s continue 180s 180s 180s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 180s 180s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 180s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 180s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 180s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 180s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 180s 180s 180s 180s 180s 180s 180s 180s 180s Target id: _cell.reciprocal_metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: _cell.reciprocal_vector_b 180s Found explicit loop category alias: c for cell 180s Target id: _atom_site.type_symbol 180s Target id: _atom_site_aniso.matrix_u 180s Found explicit loop category alias: a for atom_site_aniso 180s Target id: _exptl_crystal_face.hkl 180s Found explicit loop category alias: f for exptl_crystal_face 180s Target id: _atom_type.number_in_cell 180s Found explicit loop category alias: t for atom_type 180s Target id: _refln.a_meas 180s Target id: _refln.form_factor_table 180s Found explicit loop category alias: r for refln 180s Target id: _cell.vector_a 180s Target id: _model_site.adp_eigen_system 180s Target id: geom_torsion 180s Syntax error at position 1410, line 52018 token =, value = 180s Surrounding text: .atom_site_label_1 = m1.label 180s .atom_site_label_2 *= m2.label 180s .atom_site_label_3 = m3.label 180s 180s Syntax error in method for geom_torsion; leaving as is 180s ("", 'SyntaxError()') 180s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 180s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 180s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 180s tok = call_errorfunc(self.errorfunc, errtoken, self) 180s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 180s r = errorfunc(token) 180s ^^^^^^^^^^^^^^^^ 180s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 180s raise SyntaxError 180s None 180s Target id: _atom_sites_cartn_transform.mat_21 180s Target id: _cell.reciprocal_angle_alpha 180s Found explicit loop category alias: c for cell 180s Target id: _refln.f_squared_calc 180s Target id: _space_group_symop.seitz_matrix 180s Target id: _atom_sites_cartn_transform.matrix 180s Target id: model_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type 180s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 180s atomlist = list() 180s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_atom_site.label'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range1 = range(len(ciffile[__pycitems[0]])) 180s for __pi1 in __loop_range1: 180s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 180s 180s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 180s 180s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 180s 180s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 180s 180s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 180s 180s 180s molelist = list() 180s dmin = ciffile['_geom.bond_distance_min'] 180s m = 0 180s n = 0 180s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 180s if m1!=0: 180s continue 180s 180s m = drel_runtime.aug_add(m,1) 180s 180s n = drel_runtime.aug_add(n,1) 180s 180s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 180s 180s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 180s 180s while True: 180s connect = "no" 180s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 180s if m2!=m: 180s continue 180s 180s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 180s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 180s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 180s print('names in cat = %s' % repr(__pyallitems)) 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('names in cat -> %s' % repr(__pycitems)) 180s if len(__pycitems)==0: 180s __pydummy = ciffile['_space_group_symop.id'] 180s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 180s print('After category creation, names in cat ->' + repr(__pycitems)) 180s 180s __loop_range2 = range(len(ciffile[__pycitems[0]])) 180s for ns in __loop_range2: 180s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 180s bxyz,tran = Closest( axyz,a2,ciffile) 180s 180s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 180s 180s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 180s 180s 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 }"] 180s 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 }"] 180s 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 }"] 180s 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 }'] 180s 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 }'] 180s 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 }"] 180s 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 }'] 180s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 180s def AtomType (s,ciffile): 180s m = len( s) 180s n = 1 180s 180s if m>1 and s[1] not in '0123456789': 180s n = 2 180s 180s 180s if m>2 and s[2] in '+-': 180s n = 3 180s 180s 180s if m>3 and s[3] in '+-': 180s n = 4 180s 180s 180s AtomType = s[0:n] 180s 180s 180s return AtomType 180s 180s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 180s def SymLat (s,ciffile): 180s if s[0]==' ': 180s v = StarList([5,5,5]) 180s 180s else: 180s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 180s 180s SymLat = numpy.subtract(v,5) 180s 180s 180s return SymLat 180s 180s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 180s def SymKey (s,ciffile): 180s if s=='.': 180s n = 1 180s 180s else: 180s n = int( s[0]) 180s 180s SymKey = n 180s 180s 180s return SymKey 180s 180s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 180s def Closest (v,w,ciffile): 180s d = numpy.subtract(v,w) 180s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 180s 180s Closest = list( [drel_runtime.drel_add(v,t),t]) 180s 180s 180s return Closest 180s 180s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 180s def SeitzFromJones (j,ciffile): 180s joneschrs = "123456xyz/,+- " 180s 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') 180s 180s axis = 0 180s 180s sign = 1 180s 180s inum = 0 180s 180s for i in range(0,numpy.subtract(len( j),1)+1,1): 180s c = j[i] 180s if c not in joneschrs: 180s print( 'illegal char in symmetry xyz') 180s 180s 180s if c==' ': 180s continue 180s 180s 180s if c==',': 180s axis = drel_runtime.aug_add(axis,1) 180s inum = 0 180s 180s sign = 1 180s 180s 180s elif c=='+': 180s sign = drel_runtime.drel_dot(+1,1) 180s 180s elif c=='-': 180s sign = drel_runtime.drel_dot(-1,1) 180s 180s elif c=='x': 180s s[axis,0] = sign 180s 180s elif c=='y': 180s s[axis,1] = sign 180s 180s elif c=='z': 180s s[axis,2] = sign 180s 180s else: 180s if inum==0: 180s m = int( c) 180s 180s if inum==1 and c!='/': 180s print( 'illegal num in symmetry xyz') 180s 180s 180s if inum==2: 180s n = int( c) 180s if n==5: 180s print( 'illegal translation in symmetry xyz') 180s 180s 180s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 180s 180s sign = 1 180s 180s 180s 180s inum = drel_runtime.aug_add(inum,1) 180s 180s 180s 180s 180s 180s SeitzFromJones = s 180s 180s 180s return SeitzFromJones 180s 180s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 180s def Symop (n,t,ciffile): 180s d = drel_runtime.drel_add(t,5) 180s 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])) 180s 180s 180s return Symop 180s 180s Set sub_subject to space_group_symop 180s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 180s def SymEquiv (c,x,ciffile): 180s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 180s 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)) 180s 180s 180s return SymEquiv 180s 180s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 180s All recursive calls will set allow_defaults to False 180s Recursion watch: call stack: ['_refln.F_calc'] 180s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 180s Executing function for _refln.f_calc: 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 180s Aliases for _refln.f_complex: [] 180s Executing function for _refln.f_complex: 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 180s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 180s Executing function for _refln.hkl: 180s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 180s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 180s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 180s Function passed variables 0 0 3 180s Function passed variables 0 1 1 180s Function passed variables 1 1 1 180s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 180s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 180s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 180s 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']} 180s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 180s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 180s Executing function for _refln.form_factor_table: 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 180s 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'])] 180s Executing function for _refln.sin_theta_over_lambda: 180s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 180s Function passed variables array([0, 0, 3]) 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 180s Aliases for _cell.reciprocal_metric_tensor: [] 180s Executing function for _cell.reciprocal_metric_tensor: 180s 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'] 180s Aliases for _cell.reciprocal_vector_a: [] 180s Executing function for _cell.reciprocal_vector_a: 180s 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'] 180s Aliases for _cell.vector_b: [] 180s Executing function for _cell.vector_b: 180s 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'] 180s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 180s Executing function for _cell.orthogonal_matrix: 180s _cell.length_a: is_value False provide_value True value '11.520(12)' 180s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 180s Multiply 11.52 and 0.9998942911478927 180s 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'] 180s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 180s Executing function for _cell.reciprocal_angle_gamma: 180s _cell.angle_alpha: is_value False provide_value True value '90.00000' 180s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 180s Multiply 6.123233995736766e-17 and -0.014539825647274367 180s _cell.angle_gamma: is_value False provide_value True value '90.00000' 180s _cell.angle_alpha: is_value False provide_value True value '90.00000' 180s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 180s Multiply 1.0 and 0.9998942911478927 180s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 180s Multiply 11.518782234023725 and 1.0 180s _cell.length_a: is_value False provide_value True value '11.520(12)' 180s Multiply -1 and 11.52 180s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 180s Multiply -11.52 and 0.9998942911478927 180s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 180s Multiply -11.518782234023725 and -1.6081226496766364e-16 180s _cell.length_b: is_value False provide_value True value '11.210(11)' 180s _cell.angle_alpha: is_value False provide_value True value '90.00000' 180s Multiply 11.21 and 1.0 180s _cell.length_a: is_value False provide_value True value '11.520(12)' 180s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 180s Multiply 11.52 and -0.014539825647274367 180s _cell.length_b: is_value False provide_value True value '11.210(11)' 180s _cell.angle_alpha: is_value False provide_value True value '90.00000' 180s Multiply 11.21 and 6.123233995736766e-17 180s _cell.length_c: is_value False provide_value True value '4.920(5)' 180s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 180s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 180s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 180s 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'] 180s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 180s Executing function for _cell.vector_c: 180s _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]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 180s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 180s _cell.volume: is_value False provide_value True value '635.3' 180s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 180s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 180s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 180s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 180s 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'] 180s Aliases for _cell.reciprocal_vector_b: [] 180s Executing function for _cell.reciprocal_vector_b: 180s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 180s 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'] 180s Aliases for _cell.vector_a: [] 180s Executing function for _cell.vector_a: 180s _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]] 180s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 180s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 180s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 180s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 180s _cell.volume: is_value False provide_value True value '635.3' 180s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 180s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 180s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 180s 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'] 180s Aliases for _cell.reciprocal_vector_c: [] 180s Executing function for _cell.reciprocal_vector_c: 180s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 180s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 180s _cell.volume: is_value False provide_value True value '635.3' 180s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 180s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 180s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 180s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 180s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 180s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 180s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 180s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 180s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 180s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 180s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 180s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 180s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 180s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 180s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 180s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 180s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 180s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 180s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 180s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 180s 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]] 180s 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]] 180s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 180s Function passed variables array([0, 1, 1]) 180s _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]] 180s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 180s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 180s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 180s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 180s Function passed variables array([1, 1, 1]) 180s _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]] 180s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 180s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 180s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 180s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 180s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k'] 180s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 180s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 180s 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']} 180s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 180s Function passed variables 0.30490917676688184 180s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 180s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.atomic_mass', '_atom_type.symbol'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 180s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 180s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 180s Derivation of _diffrn_radiation.probe failed, None returned 180s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 180s Derivation of _refln.form_factor_table failed, None returned 180s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 180s Derivation of _refln.f_complex failed, None returned 180s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 180s All recursive calls will set allow_defaults to True 180s Recursion watch: call stack: ['_refln.F_calc'] 180s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 180s Executing function for _refln.f_calc: 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 180s Aliases for _refln.f_complex: [] 180s Executing function for _refln.f_complex: 180s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 180s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 180s Executing function for _refln.form_factor_table: 180s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 180s Function passed variables 0.30490917676688184 180s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 180s names in cat -> ['_atom_type.number_in_cell', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type.atomic_mass', '_atom_type.symbol'] 180s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 180s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 180s Set _diffrn_radiation.probe to derived value 'x-ray' 180s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 180s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 180s Executing function for _atom_type_scat.cromer_mann_coeffs: 180s 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'] 180s Aliases for _atom_type_scat.cromer_mann_c: [] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 180s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol'] 180s _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'] 180s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 180s 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']} 180s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 180s 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'] 180s Aliases for _atom_type_scat.cromer_mann_a1: [] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 180s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 180s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 180s _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'] 180s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 180s 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']} 180s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 180s 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'] 180s Aliases for _atom_type_scat.cromer_mann_b1: [] 180s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s 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']} 181s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_a2: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s 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']} 181s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_b2: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s 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']} 181s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_a3: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s 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']} 181s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_b3: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s 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']} 181s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_a4: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s 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']} 181s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 181s 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'] 181s Aliases for _atom_type_scat.cromer_mann_b4: [] 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 181s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c'] 181s _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'] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s 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']} 181s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 181s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 181s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 181s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 181s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b4'] 181s _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'] 181s _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]] 181s 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']} 181s 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]] 181s Multiply -1 and 13.2771 181s Multiply -13.2771 and 0.30490917676688184 181s Multiply -4.048309630851567 and 0.30490917676688184 181s Multiply 3.0485 and 0.29101898981592705 181s Multiply -1 and 5.7011 181s Multiply -5.7011 and 0.30490917676688184 181s Multiply -1.7383177076656702 and 0.30490917676688184 181s Multiply 2.2868 and 0.588587887901539 181s Multiply -1 and 0.3239 181s Multiply -0.3239 and 0.30490917676688184 181s Multiply -0.09876008235479304 and 0.30490917676688184 181s Multiply 1.5463 and 0.9703360197013864 181s Multiply -1 and 32.9089 181s Multiply -32.9089 and 0.30490917676688184 181s Multiply -10.034225607303638 and 0.30490917676688184 181s Multiply 0.867 and 0.04690985632547541 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 20.8439 181s Multiply -20.8439 and 0.30490917676688184 181s Multiply -6.355496389611209 and 0.30490917676688184 181s Multiply 2.31 and 0.1440133648720739 181s Multiply -1 and 10.2075 181s Multiply -10.2075 and 0.30490917676688184 181s Multiply -3.112360421847946 and 0.30490917676688184 181s Multiply 1.02 and 0.3871328922666993 181s Multiply -1 and 0.5687 181s Multiply -0.5687 and 0.30490917676688184 181s Multiply -0.1734018488273257 and 0.30490917676688184 181s Multiply 1.5886 and 0.9485015883890924 181s Multiply -1 and 51.6512 181s Multiply -51.6512 and 0.30490917676688184 181s Multiply -15.748924871021568 and 0.30490917676688184 181s Multiply 0.865 and 0.00821337203135163 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 10.5109 181s Multiply -10.5109 and 0.30490917676688184 181s Multiply -3.2048698660790182 and 0.30490917676688184 181s Multiply 0.493002 and 0.3763656132000125 181s Multiply -1 and 26.1257 181s Multiply -26.1257 and 0.30490917676688184 181s Multiply -7.965965679458525 and 0.30490917676688184 181s Multiply 0.322912 and 0.0881340756126474 181s Multiply -1 and 3.14236 181s Multiply -3.14236 and 0.30490917676688184 181s Multiply -0.9581344007051789 and 0.30490917676688184 181s Multiply 0.140191 and 0.7466610304373589 181s Multiply -1 and 57.7997 181s Multiply -57.7997 and 0.30490917676688184 181s Multiply -17.62365894437274 and 0.30490917676688184 181s Multiply 0.04081 and 0.004637335421289795 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Function passed variables 0.11099266814183358 181s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 181s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs'] 181s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 13.2771 181s Multiply -13.2771 and 0.11099266814183358 181s Multiply -1.4736607541859386 and 0.11099266814183358 181s Multiply 3.0485 and 0.8491108472655889 181s Multiply -1 and 5.7011 181s Multiply -5.7011 and 0.11099266814183358 181s Multiply -0.6327803003434074 and 0.11099266814183358 181s Multiply 2.2868 and 0.9321756896230838 181s Multiply -1 and 0.3239 181s Multiply -0.3239 and 0.11099266814183358 181s Multiply -0.035950525211139894 and 0.11099266814183358 181s Multiply 1.5463 and 0.9960177057338953 181s Multiply -1 and 32.9089 181s Multiply -32.9089 and 0.11099266814183358 181s Multiply -3.6526466166127873 and 0.11099266814183358 181s Multiply 0.867 and 0.6666987436723893 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 20.8439 181s Multiply -20.8439 and 0.11099266814183358 181s Multiply -2.313520075481565 and 0.11099266814183358 181s Multiply 2.31 and 0.7735354603668174 181s Multiply -1 and 10.2075 181s Multiply -10.2075 and 0.11099266814183358 181s Multiply -1.1329576600577662 and 0.11099266814183358 181s Multiply 1.02 and 0.8818352837078964 181s Multiply -1 and 0.5687 181s Multiply -0.5687 and 0.11099266814183358 181s Multiply -0.06312153037226076 and 0.11099266814183358 181s Multiply 1.5886 and 0.9930184579202513 181s Multiply -1 and 51.6512 181s Multiply -51.6512 and 0.11099266814183358 181s Multiply -5.732904500727475 and 0.11099266814183358 181s Multiply 0.865 and 0.5292415332474727 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 10.5109 181s Multiply -10.5109 and 0.11099266814183358 181s Multiply -1.1666328355719984 and 0.11099266814183358 181s Multiply 0.493002 and 0.8785454022227172 181s Multiply -1 and 26.1257 181s Multiply -26.1257 and 0.11099266814183358 181s Multiply -2.8997611500731013 and 0.11099266814183358 181s Multiply 0.322912 and 0.7248052890535747 181s Multiply -1 and 3.14236 181s Multiply -3.14236 and 0.11099266814183358 181s Multiply -0.34877892066217214 and 0.11099266814183358 181s Multiply 0.140191 and 0.9620278265607721 181s Multiply -1 and 57.7997 181s Multiply -57.7997 and 0.11099266814183358 181s Multiply -6.4153429207975385 and 0.11099266814183358 181s Multiply 0.04081 and 0.49063440175116674 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Function passed variables 0.11971570659257974 181s names in cat = {'_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.atomic_number', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.description', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.radius_contact', '_atom_type.key', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.radius_bond', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.electron_count', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.symbol', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_coeffs'} 181s names in cat -> ['_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_coeffs'] 181s _atom_type_scat.Cromer_Mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 13.2771 181s Multiply -13.2771 and 0.11971570659257974 181s Multiply -1.5894774080003407 and 0.11971570659257974 181s Multiply 3.0485 and 0.8267231443789187 181s Multiply -1 and 5.7011 181s Multiply -5.7011 and 0.11971570659257974 181s Multiply -0.6825112148549564 and 0.11971570659257974 181s Multiply 2.2868 and 0.9215416430914565 181s Multiply -1 and 0.3239 181s Multiply -0.3239 and 0.11971570659257974 181s Multiply -0.03877591736533658 and 0.11971570659257974 181s Multiply 1.5463 and 0.9953686714839597 181s Multiply -1 and 32.9089 181s Multiply -32.9089 and 0.11971570659257974 181s Multiply -3.9397122166845477 and 0.11971570659257974 181s Multiply 0.867 and 0.6239747152965281 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 20.8439 181s Multiply -20.8439 and 0.11971570659257974 181s Multiply -2.495342216645073 and 0.11971570659257974 181s Multiply 2.31 and 0.7417584286682923 181s Multiply -1 and 10.2075 181s Multiply -10.2075 and 0.11971570659257974 181s Multiply -1.2219980750437576 and 0.11971570659257974 181s Multiply 1.02 and 0.8639050923674326 181s Multiply -1 and 0.5687 181s Multiply -0.5687 and 0.11971570659257974 181s Multiply -0.0680823223392001 and 0.11971570659257974 181s Multiply 1.5886 and 0.9918826021322389 181s Multiply -1 and 51.6512 181s Multiply -51.6512 and 0.11971570659257974 181s Multiply -6.183459904354655 and 0.11971570659257974 181s Multiply 0.865 and 0.4769911834315142 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 181s _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]] 181s Multiply -1 and 10.5109 181s Multiply -10.5109 and 0.11971570659257974 181s Multiply -1.2583198204239463 and 0.11971570659257974 181s Multiply 0.493002 and 0.8601567435315477 181s Multiply -1 and 26.1257 181s Multiply -26.1257 and 0.11971570659257974 181s Multiply -3.1276566357257605 and 0.11971570659257974 181s Multiply 0.322912 and 0.6876814038335244 181s Multiply -1 and 3.14236 181s Multiply -3.14236 and 0.11971570659257974 181s Multiply -0.37618984776825887 and 0.11971570659257974 181s Multiply 0.140191 and 0.9559632257698577 181s Multiply -1 and 57.7997 181s Multiply -57.7997 and 0.11971570659257974 181s Multiply -6.919531926339132 and 0.11971570659257974 181s Multiply 0.04081 and 0.43675772011205416 181s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.sin_theta_over_lambda'] 181s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 181s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 181s 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']} 181s 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}] 181s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 181s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33'] 181s _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'] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 181s 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'])] 181s Executing function for _atom_site.site_symmetry_multiplicity: 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 181s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 181s Executing function for _atom_site.fract_xyz: 181s _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)'] 181s _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)'] 181s _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)'] 181s Function passed variables 0.5505 0.6374 0.1605 181s Function passed variables 0.4009 0.5162 0.229 181s Function passed variables 0.2501 0.5707 0.6014 181s Function passed variables 0.417 0.693 0.4954 181s Function passed variables 0.3145 0.6704 0.6425 181s Function passed variables 0.2789 0.7488 0.8378 181s Function passed variables 0.3417 0.8529 0.8859 181s Function passed variables 0.4445 0.8778 0.7425 181s Function passed variables 0.4797 0.7975 0.5487 181s Function passed variables 0.4549 0.6092 0.2873 181s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 181s _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'] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s 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']} 181s 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]] 181s Function passed variables [0.5505, 0.6374, 0.1605] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 181s Aliases for _space_group_symop.r: [] 181s Executing function for _space_group_symop.r: 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 181s Aliases for _space_group_symop.seitz_matrix: [] 181s Executing function for _space_group_symop.seitz_matrix: 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Function passed variables '+x,+y,+z' 181s Multiply 1 and 1 181s Multiply 1 and 1 181s Multiply 1 and 1 181s Function passed variables '1/2-x,1/2+y,-z' 181s Multiply 1 and 1 181s Multiply -1 and 1 181s Multiply 1 and 1 181s Multiply 1 and 1 181s Multiply -1 and 1 181s Function passed variables '-x,-y,-z' 181s Multiply -1 and 1 181s Multiply -1 and 1 181s Multiply -1 and 1 181s Function passed variables '1/2+x,1/2-y,+z' 181s Multiply 1 and 1 181s Multiply 1 and 1 181s Multiply 1 and 1 181s Multiply -1 and 1 181s Multiply 1 and 1 181s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 181s _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'] 181s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 181s 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']} 181s 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]]] 181s 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]] 181s 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]] 181s 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]] 181s 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]] 181s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 181s _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'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s 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']} 181s 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]]] 181s 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] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 181s Aliases for _space_group_symop.t: [] 181s Executing function for _space_group_symop.t: 181s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 181s Function passed variables array([[1., 0., 0., 0.], 181s [0., 1., 0., 0.], 181s [0., 0., 1., 0.], 181s [0., 0., 0., 1.]]) 181s Function passed variables array([[-1. , 0. , 0. , 0.5], 181s [ 0. , 1. , 0. , 0.5], 181s [ 0. , 0. , -1. , 0. ], 181s [ 0. , 0. , 0. , 1. ]]) 181s Function passed variables array([[-1., 0., 0., 0.], 181s [ 0., -1., 0., 0.], 181s [ 0., 0., -1., 0.], 181s [ 0., 0., 0., 1.]]) 181s Function passed variables array([[ 1. , 0. , 0. , 0.5], 181s [ 0. , -1. , 0. , 0.5], 181s [ 0. , 0. , 1. , 0. ], 181s [ 0. , 0. , 0. , 1. ]]) 181s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 181s _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'] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s 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']} 181s 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]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 181s Aliases for _space_group.multiplicity: [] 181s Executing function for _space_group.multiplicity: 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Set _space_group.multiplicity to derived value 4 181s Function passed variables [0.4009, 0.5162, 0.229] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.2501, 0.5707, 0.6014] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.417, 0.693, 0.4954] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.3145, 0.6704, 0.6425] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.2789, 0.7488, 0.8378] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.3417, 0.8529, 0.8859] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.4445, 0.8778, 0.7425] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.4797, 0.7975, 0.5487] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables [0.4549, 0.6092, 0.2873] 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y'] 181s _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'] 181s _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] 181s 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']} 181s 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] 181s _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'] 181s Multiply 4.0 and 1.0 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 181s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 181s Executing function for _atom_site.type_symbol: 181s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s Function passed variables 'o1' 181s Function passed variables 'o2' 181s Function passed variables 'o3' 181s Function passed variables 'c1' 181s Function passed variables 'c2' 181s Function passed variables 'c3' 181s Function passed variables 'c4' 181s Function passed variables 'c5' 181s Function passed variables 'c6' 181s Function passed variables 'c7' 181s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y'] 181s _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'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s 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']} 181s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s 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]] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 181s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 181s Executing function for _atom_type_scat.dispersion: 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s Function passed variables 0.047 0.032 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 181s Aliases for _reflns.apply_dispersion_to_fcalc: [] 181s **Tried pullbacks, obtained for reflns {} 181s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 181s Function passed variables 0.017 0.009 181s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 181s Function passed variables 0.0 0.0 181s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 181s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b4'] 181s _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'] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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']} 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.072055605205534+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 181s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 181s Executing function for _atom_site.tensor_beta: 181s _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)'] 181s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 181s Function passed variables 'o1' 'uani' 0.035 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 181s Aliases for _atom_site_aniso.matrix_u: [] 181s Executing function for _atom_site_aniso.matrix_u: 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s _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)'] 181s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 181s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 181s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 181s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 181s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 181s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 181s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 181s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 181s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 181s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 181s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_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.label'] 181s _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)'] 181s _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]]] 181s 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']} 181s 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]]] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 181s Aliases for _cell.convert_uij_to_betaij: [] 181s Executing function for _cell.convert_uij_to_betaij: 181s Multiply 1.4142 and 3.141592653589793 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 181s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 181s Executing function for _cell.reciprocal_length_a: 181s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 181s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 181s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 181s Executing function for _cell.reciprocal_length_b: 181s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 181s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 181s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 181s Executing function for _cell.reciprocal_length_c: 181s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 181s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 181s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 181s [0. , 0.08920574, 0. ], 181s [0. , 0. , 0.20327278]]) 181s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Multiply matrix([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 181s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 181s [-0.00317061, 0.01307879, -0.00277429], 181s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'o2' 'uiso' 0.033 None 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 181s Aliases for _cell.convert_uiso_to_uij: [] 181s Executing function for _cell.convert_uiso_to_uij: 181s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 181s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 181s Executing function for _cell.reciprocal_angle_beta: 181s _cell.angle_alpha: is_value False provide_value True value '90.00000' 181s _cell.angle_gamma: is_value False provide_value True value '90.00000' 181s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 181s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 181s _cell.angle_alpha: is_value False provide_value True value '90.00000' 181s _cell.angle_gamma: is_value False provide_value True value '90.00000' 181s Multiply 1.0 and 1.0 181s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 181s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 181s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 181s Executing function for _cell.reciprocal_angle_alpha: 181s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 181s _cell.angle_gamma: is_value False provide_value True value '90.00000' 181s Multiply -0.014539825647274367 and 6.123233995736766e-17 181s _cell.angle_alpha: is_value False provide_value True value '90.00000' 181s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 181s _cell.angle_gamma: is_value False provide_value True value '90.00000' 181s Multiply 0.9998942911478927 and 1.0 181s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 181s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 181s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 181s 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]] 181s 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]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 181s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 181s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 181s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 181s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 181s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'o3' 'uani' 0.043 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 181s [-0.003, 0.033, -0.007], 181s [ 0.018, -0.007, 0.064]]) 181s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 181s [-0.00118898, 0.01307879, -0.00277429], 181s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c1' 'uani' 0.029 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 181s [ 0. , 0.036, -0.004], 181s [ 0.005, -0.004, 0.023]]) 181s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 181s [ 0. , 0.01426777, -0.00158531], 181s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c2' 'uani' 0.031 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 181s [ 0.003, 0.032, -0.007], 181s [ 0.003, -0.007, 0.035]]) 181s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 181s [ 0.00118898, 0.01268246, -0.00277429], 181s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c3' 'uani' 0.04 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 181s [ 0.011, 0.041, -0.01 ], 181s [ 0.003, -0.01 , 0.035]]) 181s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 181s [ 0.0043596 , 0.0162494 , -0.00396327], 181s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c4' 'uani' 0.045 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 181s [ 0.014, 0.034, -0.01 ], 181s [-0.006, -0.01 , 0.045]]) 181s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 181s [ 0.00554858, 0.01347511, -0.00396327], 181s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c5' 'uani' 0.045 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 181s [ 0.011, 0.042, -0.01 ], 181s [-0.002, -0.01 , 0.035]]) 181s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 181s [ 0.0043596 , 0.01664573, -0.00396327], 181s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c6' 'uani' 0.038 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 181s [ 0.003, 0.026, -0.005], 181s [-0.002, -0.005, 0.044]]) 181s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 181s [ 0.00118898, 0.0103045 , -0.00198163], 181s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Function passed variables 'c7' 'uani' 0.029 None 181s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_11', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13'] 181s _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)'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 181s _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]]] 181s _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]] 181s Multiply array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 181s [ 0.005, 0.028, -0.002], 181s [ 0.006, -0.002, 0.031]]) 181s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 181s [ 0.00198163, 0.01109715, -0.00079265], 181s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 181s [0. , 0.39632687, 0. ], 181s [0. , 0. , 0.90310853]]) 181s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y'] 181s _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'] 181s _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]]] 181s 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']} 181s 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]]] 181s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 181s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 181s Aliases for _space_group_symop.rt: [] 181s Executing function for _space_group_symop.rt: 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Function passed variables array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Function passed variables array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Function passed variables array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Function passed variables array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.t', '_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'] 181s _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]] 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s 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']} 181s 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]]] 181s 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]] 181s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 181s Multiply 6.283185307179586 and 0.48150000000000004 181s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 181s Multiply 6.283185307179586 and -0.48150000000000004 181s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 181s Multiply 6.283185307179586 and -0.48150000000000004 181s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 181s Multiply 6.283185307179586 and 0.48150000000000004 181s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.072055605205534+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 181s Multiply 6.283185307179586 and 0.687 181s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 181s Multiply 6.283185307179586 and -0.687 181s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 181s Multiply 6.283185307179586 and -0.687 181s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 181s Multiply 6.283185307179586 and 0.687 181s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.072055605205534+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 181s Multiply 6.283185307179586 and 1.8042000000000002 181s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 181s Multiply 6.283185307179586 and -1.8042000000000002 181s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 181s Multiply 6.283185307179586 and -1.8042000000000002 181s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 181s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 181s Multiply 6.283185307179586 and 1.8042000000000002 181s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 181s Multiply 6.283185307179586 and 1.4862 181s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 181s Multiply 6.283185307179586 and -1.4862 181s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 181s Multiply 6.283185307179586 and -1.4862 181s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 181s Multiply 6.283185307179586 and 1.4862 181s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 181s Multiply 6.283185307179586 and 1.9274999999999998 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 181s Multiply 6.283185307179586 and -1.9274999999999998 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 181s Multiply 6.283185307179586 and -1.9274999999999998 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 181s Multiply 6.283185307179586 and 1.9274999999999998 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 181s Multiply 6.283185307179586 and 2.5134 181s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 181s Multiply 6.283185307179586 and -2.5134 181s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 181s Multiply 6.283185307179586 and -2.5134 181s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 181s Multiply 6.283185307179586 and 2.5134 181s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 181s Multiply 6.283185307179586 and 2.6577 181s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 181s Multiply 6.283185307179586 and -2.6577 181s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 181s Multiply 6.283185307179586 and -2.6577 181s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 181s Multiply 6.283185307179586 and 2.6577 181s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 181s Multiply 6.283185307179586 and 2.2275 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 181s Multiply 6.283185307179586 and -2.2275 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 181s Multiply 6.283185307179586 and -2.2275 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 181s Multiply 6.283185307179586 and 2.2275 181s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 181s Multiply 6.283185307179586 and 1.6461 181s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 181s Multiply 6.283185307179586 and -1.6461 181s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 181s Multiply 6.283185307179586 and -1.6461 181s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 181s Multiply 6.283185307179586 and 1.6461 181s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (2.474040613088555+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 181s Multiply 6.283185307179586 and 0.8619 181s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 181s Multiply 6.283185307179586 and -0.8619 181s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 181s Multiply 6.283185307179586 and -0.8619 181s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 181s Multiply -1 and array([0, 0, 3]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 181s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 181s Multiply 6.283185307179586 and 0.8619 181s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 181s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 181s _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'] 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.136183774059499+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 181s Multiply 6.283185307179586 and 0.7978999999999999 181s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 181s Multiply 6.283185307179586 and 0.9769 181s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 181s Multiply 6.283185307179586 and -0.7978999999999999 181s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 181s Multiply 6.283185307179586 and 0.023100000000000037 181s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.136183774059499+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 181s Multiply 6.283185307179586 and 0.7452 181s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 181s Multiply 6.283185307179586 and 0.7872 181s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 181s Multiply 6.283185307179586 and -0.7452 181s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 181s Multiply 6.283185307179586 and 0.21280000000000002 181s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.136183774059499+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 181s Multiply 6.283185307179586 and 1.1721 181s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 181s Multiply 6.283185307179586 and 0.46929999999999994 181s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 181s Multiply 6.283185307179586 and -1.1721 181s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 181s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 181s Multiply 6.283185307179586 and 0.5307000000000001 181s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 181s Multiply 6.283185307179586 and 1.1884 181s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 181s Multiply 6.283185307179586 and 0.6976 181s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 181s Multiply 6.283185307179586 and -1.1884 181s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 181s Multiply 6.283185307179586 and 0.30240000000000006 181s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 181s Multiply 6.283185307179586 and 1.3129 181s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 181s Multiply 6.283185307179586 and 0.5278999999999999 181s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 181s Multiply 6.283185307179586 and -1.3129 181s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 181s Multiply 6.283185307179586 and 0.47209999999999996 181s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.972555898138409 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 181s Multiply 6.283185307179586 and 1.5866 181s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.958730971732089 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 181s Multiply 6.283185307179586 and 0.41100000000000014 181s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.972555898138409 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 181s Multiply 6.283185307179586 and -1.5866 181s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.958730971732089 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 181s Multiply 6.283185307179586 and 0.589 181s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 181s Multiply 6.283185307179586 and 1.7388 181s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 181s Multiply 6.283185307179586 and 0.46699999999999997 181s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 181s Multiply 6.283185307179586 and -1.7388 181s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 181s Multiply 6.283185307179586 and 0.533 181s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.972403145927135 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 181s Multiply 6.283185307179586 and 1.6203 181s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 181s Multiply 6.283185307179586 and 0.6353000000000001 181s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.972403145927135 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 181s Multiply 6.283185307179586 and -1.6203 181s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 181s Multiply 6.283185307179586 and 0.3647 181s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 181s Multiply 6.283185307179586 and 1.3462 181s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 181s Multiply 6.283185307179586 and 0.7487999999999999 181s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 181s Multiply 6.283185307179586 and -1.3462 181s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 181s Multiply 6.283185307179586 and 0.2512 181s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.954241951340578+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 181s Multiply 6.283185307179586 and 0.8965 181s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 181s Multiply 6.283185307179586 and 0.8219 181s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 181s Multiply 6.283185307179586 and -0.8965 181s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 181s Multiply -1 and array([0, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 181s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 181s Multiply 6.283185307179586 and 0.17810000000000004 181s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 181s names in cat = {'_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.refinement_flags', '_atom_site.fract_z_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.B_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.matrix_B', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.constraints', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_12_su', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_12', '_atom_site.Wyckoff_symbol', '_atom_site.site_symmetry_order', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site_aniso.B_22_su'} 181s names in cat -> ['_atom_site.occupancy', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site.fract_z', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site.site_symmetry_multiplicity', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_33', '_atom_site.fract_xyz'] 181s _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'] 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.0055715899384134+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 181s Multiply 6.283185307179586 and 1.3484 181s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 181s Multiply 6.283185307179586 and 0.9264 181s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 181s Multiply 6.283185307179586 and -1.3484 181s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 181s [-0.00122291, 0.00518347, -0.00250548], 181s [ 0.00592163, -0.00250548, 0.03507102]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 181s Multiply 6.283185307179586 and 1.0736 181s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.0055715899384134+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 181s Multiply 6.283185307179586 and 1.1461000000000001 181s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 181s Multiply 6.283185307179586 and 0.8863 181s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 181s Multiply 6.283185307179586 and -1.1461000000000001 181s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 181s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 181s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 181s Multiply 6.283185307179586 and 1.1137000000000001 181s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (7.0055715899384134+0.032j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 181s Multiply 6.283185307179586 and 1.4222000000000001 181s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 181s Multiply 6.283185307179586 and 0.7192 181s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 181s Multiply 6.283185307179586 and -1.4222000000000001 181s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 181s [-0.00045859, 0.00518347, -0.00250548], 181s [ 0.00626996, -0.00250548, 0.05219872]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 181s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 181s Multiply 6.283185307179586 and 1.2808000000000002 181s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 181s Multiply 6.283185307179586 and 1.6054 181s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.965677067624235 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 181s Multiply 6.283185307179586 and 0.7806 181s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 181s Multiply 6.283185307179586 and -1.6054 181s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 181s [ 0. , 0.0056547 , -0.0014317 ], 181s [ 0.00174166, -0.0014317 , 0.01875892]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.965677067624235 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 181s Multiply 6.283185307179586 and 1.2194 181s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 181s Multiply 6.283185307179586 and 1.6274 181s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 181s Multiply 6.283185307179586 and 0.7133999999999999 181s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 181s Multiply 6.283185307179586 and -1.6274 181s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 181s [ 0.00045859, 0.0050264 , -0.00250548], 181s [ 0.00104499, -0.00250548, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 181s Multiply 6.283185307179586 and 1.2866 181s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 181s Multiply 6.283185307179586 and 1.8655 181s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 181s Multiply 6.283185307179586 and 0.6321000000000002 181s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 181s Multiply 6.283185307179586 and -1.8655 181s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 181s [ 0.00168151, 0.00644007, -0.00357926], 181s [ 0.00104499, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 181s Multiply 6.283185307179586 and 1.3679 181s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 181s Multiply 6.283185307179586 and 2.0805 181s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 181s Multiply 6.283185307179586 and 0.6253000000000001 181s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 181s Multiply 6.283185307179586 and -2.0805 181s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 181s [ 0.0021401 , 0.00534055, -0.00357926], 181s [-0.00208999, -0.00357926, 0.03670223]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 181s Multiply 6.283185307179586 and 1.3747 181s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 181s Multiply 6.283185307179586 and 2.0648 181s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 181s Multiply 6.283185307179586 and 0.6908 181s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 181s Multiply 6.283185307179586 and -2.0648 181s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 181s [ 0.00168151, 0.00659715, -0.00357926], 181s [-0.00069666, -0.00357926, 0.02854618]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 181s Multiply 6.283185307179586 and 1.3092000000000001 181s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 181s Multiply 6.283185307179586 and 1.8259 181s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 181s Multiply 6.283185307179586 and 0.7690999999999999 181s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 181s Multiply 6.283185307179586 and -1.8259 181s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 181s [ 0.00045859, 0.00408395, -0.00178963], 181s [-0.00069666, -0.00178963, 0.03588662]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 181s Multiply 6.283185307179586 and 1.2309 181s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 181s _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] 181s _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'] 181s Multiply 4.0 and 1.0 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 181s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 181s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 181s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 181s _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'] 181s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 181s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 181s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 181s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 181s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 181s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 181s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 181s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 181s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 181s _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]] 181s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 181s 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)] 181s Multiply 4.0 and (4.815547239854071+0.009j) 181s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'} 181s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.T'] 181s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) 181s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[1., 0., 0.], 181s [0., 1., 0.], 181s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 181s Multiply 6.283185307179586 and 1.3514 181s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., 1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 181s Multiply 6.283185307179586 and 0.8669999999999999 181s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s _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]]] 181s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) 181s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[-1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 181s Multiply 6.283185307179586 and -1.3514 181s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 181s Multiply -1 and array([1, 1, 1]) 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s _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]]] 181s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 181s [ 0.00076432, 0.0043981 , -0.00071585], 181s [ 0.00208999, -0.00071585, 0.02528376]]) 181s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) 181s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 181s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 181s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 181s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 181s Multiply array([[ 1., 0., 0.], 181s [ 0., -1., 0.], 181s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 181s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 181s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 181s Multiply 6.283185307179586 and 1.133 181s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 181s _space_group.multiplicity: is_value True provide_value True value 4 181s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 181s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 181s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 181s 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']} 181s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 181s Function passed variables (-24.483011935688943-0.14531513873147284j) 181s Function passed variables (-32.10013070476691-0.022105624142555236j) 181s Function passed variables (6.968572973478574+0.03567944175180271j) 181s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.hkl', '_refln.index_k', '_refln.form_factor_table', '_refln.f_complex', '_refln.sin_theta_over_lambda'] 181s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 181s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 181s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 183s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']}x 183s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 183s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 183s CIF_CORE3.0.06 is a DDLm dictionary 183s Import mode All applied to following frames 183s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 183s TEMPL_ATTR1.4.08 is a DDLm dictionary 183s Import mode All applied to following frames 183s [] 183s Loopable cats:[] 183s Expansion list:{} 183s Expansion cat/obj values: {} 183s Keys for categories{} 183s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 183s COM_VAL1.4.05 is a DDLm dictionary 183s Import mode All applied to following frames 183s [] 183s Loopable cats:[] 183s Expansion list:{} 183s Expansion cat/obj values: {} 183s Keys for categories{} 183s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 183s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 183s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 183s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 183s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 183s Doing full dictionary initialisation 183s Target id: _geom_bond.distance 183s Found explicit loop category alias: b for geom_bond 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: _atom_sites_cartn_transform.mat_23 183s Target id: _refln.d_spacing 183s Target id: _atom_sites_cartn_transform.mat_22 183s Target id: _model_site.type_symbol 183s Target id: _refln.b_calc 183s Target id: _cell.vector_b 183s Target id: _diffrn_orient_refln.hkl 183s Found explicit loop category alias: a for diffrn_orient_refln 183s Target id: _diffrn_reflns.limit_min 183s Found explicit loop category alias: t for diffrn_reflns 183s Target id: _cell.reciprocal_angle_gamma 183s Found explicit loop category alias: c for cell 183s Target id: _cell.vector_c 183s Target id: _atom_sites_cartn_transform.mat_13 183s Target id: _atom_sites_fract_transform.matrix 183s Found explicit loop category alias: a for atom_sites_fract_transform 183s Target id: _space_group.crystal_system 183s Target id: _refln.f_squared_meas 183s Target id: _refine_diff.density_min 183s Target id: _atom_type_scat.hi_ang_fox_coeffs 183s Found explicit loop category alias: t for atom_type_scat 183s Target id: atom_type 183s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 183s typelist = list() 183s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_atom_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range1 = range(len(ciffile[__pycitems[0]])) 183s for __pi1 in __loop_range1: 183s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 183s if type not in typelist: 183s typelist = drel_runtime.aug_append(typelist,type) 183s 183s 183s 183s for type in copy(typelist): 183s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 183s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 183s 183s 183s 183s Target id: _diffrn_orient_matrix.ubij 183s Found explicit loop category alias: o for diffrn_orient_matrix 183s Target id: _space_group_symop.rt 183s Target id: _model_site.radius_contact 183s Found explicit loop category alias: m for model_site 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_type 183s Target id: _space_group_symop.t 183s Target id: _atom_sites_cartn_transform.vector 183s Target id: _refln.f_meas 183s Target id: _atom_sites_cartn_transform.mat_31 183s Target id: _cell.atomic_mass 183s Target id: _refln.f_calc 183s Target id: _refln.intensity_calc 183s Target id: _space_group_symop.id 183s Target id: _atom_sites_fract_transform.vector 183s Found explicit loop category alias: t for atom_sites_fract_transform 183s Target id: _reflns.limit_max 183s Found explicit loop category alias: t for reflns 183s Target id: _cell.volume 183s Found explicit loop category alias: c for cell 183s Target id: _model_site.cartn_xyz 183s Found explicit loop category alias: m for model_site 183s Target id: _cell.reciprocal_orthogonal_matrix 183s Target id: _atom_site.tensor_beta 183s Found explicit loop category alias: a for atom_site 183s Target id: _refine_ls.r_factor_all 183s Target id: _exptl_crystal.density_diffrn 183s Target id: _atom_site.cartn_xyz 183s Found explicit loop category alias: a for atom_site 183s Target id: _atom_sites_cartn_transform.mat_33 183s Target id: _diffrn_reflns_transf_matrix.tij 183s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 183s Target id: _atom_site.fract_xyz 183s Found explicit loop category alias: a for atom_site 183s Target id: _cell.convert_uiso_to_uij 183s Found explicit loop category alias: c for cell 183s Target id: geom_contact 183s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range1 = range(len(ciffile[__pycitems[0]])) 183s for __pi1 in __loop_range1: 183s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 183s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 183s 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range2 = range(len(ciffile[__pycitems[0]])) 183s for __pi2 in __loop_range2: 183s if ciffile["_model_site.symop"][__pi2]!='1_555': 183s continue 183s 183s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 183s 183s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 183s 183s label = ciffile["_model_site.label"][__pi2] 183s 183s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_space_group_symop.id'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range3 = range(len(ciffile[__pycitems[0]])) 183s for ns in __loop_range3: 183s 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]) 183s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 183s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 183s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 183s tran = list( StarList([i,j,k])) 183s bxyz = drel_runtime.drel_add(axyz,tran) 183s 183s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 183s 183s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 183s 183s if dradc: 183s continue 183s 183s 183s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 183s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 183s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 183s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 183s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 183s 183s 183s 183s 183s 183s 183s 183s 183s 183s 183s 183s 183s Target id: _atom_site_aniso.type_symbol 183s Target id: _space_group.multiplicity 183s Target id: _atom_sites_cartn_transform.mat_11 183s Target id: _reflns_shell.d_res_limits 183s Found explicit loop category alias: s for reflns_shell 183s Target id: _cell_measurement_refln.hkl 183s Found explicit loop category alias: c for cell_measurement_refln 183s Target id: _cell.reciprocal_angle_beta 183s Found explicit loop category alias: c for cell 183s Target id: _refln.b_meas 183s Target id: _cell.orthogonal_matrix 183s Found explicit loop category alias: c for cell 183s Target id: _model_site.adp_matrix_beta 183s Found explicit loop category alias: m for model_site 183s Set sub_subject to atom_site 183s Set sub_subject to space_group_symop 183s Target id: _refln.hkl 183s Found explicit loop category alias: r for refln 183s Target id: _atom_type_scat.dispersion_real 183s Found explicit loop category alias: q for atom_type_scat 183s Target id: _geom_hbond.distance_ha 183s Found explicit loop category alias: g for geom_hbond 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: _display_colour.rgb 183s Found explicit loop category alias: c for display_colour 183s Target id: _cell.reciprocal_length_c 183s Target id: _refln.a_calc 183s Target id: _diffrn_reflns.limit_max 183s Found explicit loop category alias: t for diffrn_reflns 183s Target id: _cell.reciprocal_vector_a 183s Found explicit loop category alias: c for cell 183s Target id: _geom_hbond.distance_dh 183s Found explicit loop category alias: g for geom_hbond 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: _geom_angle.value 183s Found explicit loop category alias: a for geom_angle 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: geom_bond 183s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 183s dmin = ciffile['_geom.bond_distance_min'] 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range1 = range(len(ciffile[__pycitems[0]])) 183s for i in __loop_range1: 183s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range2 = range(len(ciffile[__pycitems[0]])) 183s for j in __loop_range2: 183s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 183s continue 183s 183s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 183s 183s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 183s continue 183s 183s 183s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 183s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 183s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 183s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 183s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 183s 183s 183s 183s 183s 183s 183s Target id: _geom_hbond.distance_da 183s Found explicit loop category alias: g for geom_hbond 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: _atom_type_scat.dispersion_imag 183s Found explicit loop category alias: q for atom_type_scat 183s Target id: _geom_contact.distance 183s Found explicit loop category alias: c for geom_contact 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_site 183s Target id: geom_angle 183s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 183s dmin = ciffile['_geom.bond_distance_min'] 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range1 = range(len(ciffile[__pycitems[0]])) 183s for i in __loop_range1: 183s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range2 = range(len(ciffile[__pycitems[0]])) 183s for j in __loop_range2: 183s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 183s continue 183s 183s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 183s 183s d1 = numpy.linalg.norm( v1) 183s 183s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 183s continue 183s 183s 183s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 183s 183s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_model_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range3 = range(len(ciffile[__pycitems[0]])) 183s __loop_range3 = [a for a in __loop_range3 if a > j] 183s for k in __loop_range3: 183s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 183s continue 183s 183s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 183s 183s d2 = numpy.linalg.norm( v2) 183s 183s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 183s continue 183s 183s 183s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 183s 183s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 183s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 183s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 183s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 183s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 183s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 183s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 183s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 183s 183s 183s 183s 183s 183s 183s 183s 183s Target id: _cell.reciprocal_metric_tensor 183s Found explicit loop category alias: c for cell 183s Target id: _cell.reciprocal_vector_b 183s Found explicit loop category alias: c for cell 183s Target id: _atom_site.type_symbol 183s Target id: _atom_site_aniso.matrix_u 183s Found explicit loop category alias: a for atom_site_aniso 183s Target id: _exptl_crystal_face.hkl 183s Found explicit loop category alias: f for exptl_crystal_face 183s Target id: _atom_type.number_in_cell 183s Found explicit loop category alias: t for atom_type 183s Target id: _refln.a_meas 183s Target id: _refln.form_factor_table 183s Found explicit loop category alias: r for refln 183s Target id: _cell.vector_a 183s Target id: _model_site.adp_eigen_system 183s Target id: geom_torsion 183s Syntax error at position 1410, line 58072 token =, value = 183s Surrounding text: .atom_site_label_1 = m1.label 183s .atom_site_label_2 *= m2.label 183s .atom_site_label_3 = m3.label 183s 183s Syntax error in method for geom_torsion; leaving as is 183s ("", 'SyntaxError()') 183s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 183s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 183s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 183s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 183s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 183s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 183s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 183s tok = call_errorfunc(self.errorfunc, errtoken, self) 183s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 183s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 183s r = errorfunc(token) 183s ^^^^^^^^^^^^^^^^ 183s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 183s raise SyntaxError 183s None 183s Target id: _atom_sites_cartn_transform.mat_21 183s Target id: _cell.reciprocal_angle_alpha 183s Found explicit loop category alias: c for cell 183s Target id: _refln.f_squared_calc 183s Target id: _space_group_symop.seitz_matrix 183s Target id: _atom_sites_cartn_transform.matrix 183s Target id: model_site 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_type 183s Found category used as item tag: subscribing 183s Set sub_subject to atom_type 183s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 183s atomlist = list() 183s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_atom_site.label'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range1 = range(len(ciffile[__pycitems[0]])) 183s for __pi1 in __loop_range1: 183s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 183s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 183s 183s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 183s 183s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 183s 183s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 183s 183s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 183s 183s 183s molelist = list() 183s dmin = ciffile['_geom.bond_distance_min'] 183s m = 0 183s n = 0 183s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 183s if m1!=0: 183s continue 183s 183s m = drel_runtime.aug_add(m,1) 183s 183s n = drel_runtime.aug_add(n,1) 183s 183s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 183s 183s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 183s 183s while True: 183s connect = "no" 183s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 183s if m2!=m: 183s continue 183s 183s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 183s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 183s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 183s print('names in cat = %s' % repr(__pyallitems)) 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('names in cat -> %s' % repr(__pycitems)) 183s if len(__pycitems)==0: 183s __pydummy = ciffile['_space_group_symop.id'] 183s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 183s print('After category creation, names in cat ->' + repr(__pycitems)) 183s 183s __loop_range2 = range(len(ciffile[__pycitems[0]])) 183s for ns in __loop_range2: 183s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 183s bxyz,tran = Closest( axyz,a2,ciffile) 183s 183s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 183s 183s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 183s 183s 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 }"] 183s 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 }"] 183s 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 }"] 183s 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 }'] 183s 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 }'] 183s 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 }"] 183s 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 }'] 183s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 183s def AtomType (s,ciffile): 183s m = len( s) 183s n = 1 183s 183s if m>1 and s[1] not in '0123456789': 183s n = 2 183s 183s 183s if m>2 and s[2] in '+-': 183s n = 3 183s 183s 183s if m>3 and s[3] in '+-': 183s n = 4 183s 183s 183s AtomType = s[0:n] 183s 183s 183s return AtomType 183s 183s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 183s def SymLat (s,ciffile): 183s if s[0]==' ': 183s v = StarList([5,5,5]) 183s 183s else: 183s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 183s 183s SymLat = numpy.subtract(v,5) 183s 183s 183s return SymLat 183s 183s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 183s def SymKey (s,ciffile): 183s if s=='.': 183s n = 1 183s 183s else: 183s n = int( s[0]) 183s 183s SymKey = n 183s 183s 183s return SymKey 183s 183s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 183s def Closest (v,w,ciffile): 183s d = numpy.subtract(v,w) 183s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 183s 183s Closest = list( [drel_runtime.drel_add(v,t),t]) 183s 183s 183s return Closest 183s 183s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 183s def SeitzFromJones (j,ciffile): 183s joneschrs = "123456xyz/,+- " 183s 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') 183s 183s axis = 0 183s 183s sign = 1 183s 183s inum = 0 183s 183s for i in range(0,numpy.subtract(len( j),1)+1,1): 183s c = j[i] 183s if c not in joneschrs: 183s print( 'illegal char in symmetry xyz') 183s 183s 183s if c==' ': 183s continue 183s 183s 183s if c==',': 183s axis = drel_runtime.aug_add(axis,1) 183s inum = 0 183s 183s sign = 1 183s 183s 183s elif c=='+': 183s sign = drel_runtime.drel_dot(+1,1) 183s 183s elif c=='-': 183s sign = drel_runtime.drel_dot(-1,1) 183s 183s elif c=='x': 183s s[axis,0] = sign 183s 183s elif c=='y': 183s s[axis,1] = sign 183s 183s elif c=='z': 183s s[axis,2] = sign 183s 183s else: 183s if inum==0: 183s m = int( c) 183s 183s if inum==1 and c!='/': 183s print( 'illegal num in symmetry xyz') 183s 183s 183s if inum==2: 183s n = int( c) 183s if n==5: 183s print( 'illegal translation in symmetry xyz') 183s 183s 183s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 183s 183s sign = 1 183s 183s 183s 183s inum = drel_runtime.aug_add(inum,1) 183s 183s 183s 183s 183s 183s SeitzFromJones = s 183s 183s 183s return SeitzFromJones 185s . 185s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 185s def Symop (n,t,ciffile): 185s d = drel_runtime.drel_add(t,5) 185s 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])) 185s 185s 185s return Symop 185s 185s Set sub_subject to space_group_symop 185s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 185s def SymEquiv (c,x,ciffile): 185s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 185s 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)) 185s 185s 185s return SymEquiv 185s 185s CIF_CORE3.0.06 is a DDLm dictionary 185s Import mode All applied to following frames 185s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 185s TEMPL_ATTR1.4.08 is a DDLm dictionary 185s Import mode All applied to following frames 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 185s COM_VAL1.4.05 is a DDLm dictionary 185s Import mode All applied to following frames 185s [] 185s Loopable cats:[] 185s Expansion list:{} 185s Expansion cat/obj values: {} 185s Keys for categories{} 185s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 186s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 186s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 186s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 186s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 186s Doing full dictionary initialisation 186s Target id: _geom_bond.distance 186s Found explicit loop category alias: b for geom_bond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _atom_sites_cartn_transform.mat_23 186s Target id: _refln.d_spacing 186s Target id: _atom_sites_cartn_transform.mat_22 186s Target id: _model_site.type_symbol 186s Target id: _refln.b_calc 186s Target id: _cell.vector_b 186s Target id: _diffrn_orient_refln.hkl 186s Found explicit loop category alias: a for diffrn_orient_refln 186s Target id: _diffrn_reflns.limit_min 186s Found explicit loop category alias: t for diffrn_reflns 186s Target id: _cell.reciprocal_angle_gamma 186s Found explicit loop category alias: c for cell 186s Target id: _cell.vector_c 186s Target id: _atom_sites_cartn_transform.mat_13 186s Target id: _atom_sites_fract_transform.matrix 186s Found explicit loop category alias: a for atom_sites_fract_transform 186s Target id: _space_group.crystal_system 186s Target id: _refln.f_squared_meas 186s Target id: _refine_diff.density_min 186s Target id: _atom_type_scat.hi_ang_fox_coeffs 186s Found explicit loop category alias: t for atom_type_scat 186s Target id: atom_type 186s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 186s typelist = list() 186s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_atom_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 186s if type not in typelist: 186s typelist = drel_runtime.aug_append(typelist,type) 186s 186s 186s 186s for type in copy(typelist): 186s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 186s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 186s 186s 186s 186s Target id: _diffrn_orient_matrix.ubij 186s Found explicit loop category alias: o for diffrn_orient_matrix 186s Target id: _space_group_symop.rt 186s Target id: _model_site.radius_contact 186s Found explicit loop category alias: m for model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s Target id: _space_group_symop.t 186s Target id: _atom_sites_cartn_transform.vector 186s Target id: _refln.f_meas 186s Target id: _atom_sites_cartn_transform.mat_31 186s Target id: _cell.atomic_mass 186s Target id: _refln.f_calc 186s Target id: _refln.intensity_calc 186s Target id: _space_group_symop.id 186s Target id: _atom_sites_fract_transform.vector 186s Found explicit loop category alias: t for atom_sites_fract_transform 186s Target id: _reflns.limit_max 186s Found explicit loop category alias: t for reflns 186s Target id: _cell.volume 186s Found explicit loop category alias: c for cell 186s Target id: _model_site.cartn_xyz 186s Found explicit loop category alias: m for model_site 186s Target id: _cell.reciprocal_orthogonal_matrix 186s Target id: _atom_site.tensor_beta 186s Found explicit loop category alias: a for atom_site 186s Target id: _refine_ls.r_factor_all 186s Target id: _exptl_crystal.density_diffrn 186s Target id: _atom_site.cartn_xyz 186s Found explicit loop category alias: a for atom_site 186s Target id: _atom_sites_cartn_transform.mat_33 186s Target id: _diffrn_reflns_transf_matrix.tij 186s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 186s Target id: _atom_site.fract_xyz 186s Found explicit loop category alias: a for atom_site 186s Target id: _cell.convert_uiso_to_uij 186s Found explicit loop category alias: c for cell 186s Target id: geom_contact 186s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 186s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 186s 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for __pi2 in __loop_range2: 186s if ciffile["_model_site.symop"][__pi2]!='1_555': 186s continue 186s 186s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 186s 186s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 186s 186s label = ciffile["_model_site.label"][__pi2] 186s 186s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_space_group_symop.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s for ns in __loop_range3: 186s 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]) 186s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 186s tran = list( StarList([i,j,k])) 186s bxyz = drel_runtime.drel_add(axyz,tran) 186s 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 186s 186s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 186s 186s if dradc: 186s continue 186s 186s 186s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 186s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 186s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 186s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 186s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s 186s Target id: _atom_site_aniso.type_symbol 186s Target id: _space_group.multiplicity 186s Target id: _atom_sites_cartn_transform.mat_11 186s Target id: _reflns_shell.d_res_limits 186s Found explicit loop category alias: s for reflns_shell 186s Target id: _cell_measurement_refln.hkl 186s Found explicit loop category alias: c for cell_measurement_refln 186s Target id: _cell.reciprocal_angle_beta 186s Found explicit loop category alias: c for cell 186s Target id: _refln.b_meas 186s Target id: _cell.orthogonal_matrix 186s Found explicit loop category alias: c for cell 186s Target id: _model_site.adp_matrix_beta 186s Found explicit loop category alias: m for model_site 186s Set sub_subject to atom_site 186s Set sub_subject to space_group_symop 186s Target id: _refln.hkl 186s Found explicit loop category alias: r for refln 186s Target id: _atom_type_scat.dispersion_real 186s Found explicit loop category alias: q for atom_type_scat 186s Target id: _geom_hbond.distance_ha 186s Found explicit loop category alias: g for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _display_colour.rgb 186s Found explicit loop category alias: c for display_colour 186s Target id: _cell.reciprocal_length_c 186s Target id: _refln.a_calc 186s Target id: _diffrn_reflns.limit_max 186s Found explicit loop category alias: t for diffrn_reflns 186s Target id: _cell.reciprocal_vector_a 186s Found explicit loop category alias: c for cell 186s Target id: _geom_hbond.distance_dh 186s Found explicit loop category alias: g for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _geom_angle.value 186s Found explicit loop category alias: a for geom_angle 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: geom_bond 186s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 186s dmin = ciffile['_geom.bond_distance_min'] 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for i in __loop_range1: 186s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for j in __loop_range2: 186s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 186s continue 186s 186s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 186s 186s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 186s continue 186s 186s 186s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 186s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 186s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 186s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 186s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 186s 186s 186s 186s 186s 186s 186s Target id: _geom_hbond.distance_da 186s Found explicit loop category alias: g for geom_hbond 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: _atom_type_scat.dispersion_imag 186s Found explicit loop category alias: q for atom_type_scat 186s Target id: _geom_contact.distance 186s Found explicit loop category alias: c for geom_contact 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_site 186s Target id: geom_angle 186s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 186s dmin = ciffile['_geom.bond_distance_min'] 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for i in __loop_range1: 186s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for j in __loop_range2: 186s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 186s continue 186s 186s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 186s 186s d1 = numpy.linalg.norm( v1) 186s 186s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 186s continue 186s 186s 186s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 186s 186s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_model_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range3 = range(len(ciffile[__pycitems[0]])) 186s __loop_range3 = [a for a in __loop_range3 if a > j] 186s for k in __loop_range3: 186s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 186s continue 186s 186s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 186s 186s d2 = numpy.linalg.norm( v2) 186s 186s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 186s continue 186s 186s 186s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 186s 186s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 186s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 186s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 186s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 186s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 186s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 186s 186s 186s 186s 186s 186s 186s 186s 186s Target id: _cell.reciprocal_metric_tensor 186s Found explicit loop category alias: c for cell 186s Target id: _cell.reciprocal_vector_b 186s Found explicit loop category alias: c for cell 186s Target id: _atom_site.type_symbol 186s Target id: _atom_site_aniso.matrix_u 186s Found explicit loop category alias: a for atom_site_aniso 186s Target id: _exptl_crystal_face.hkl 186s Found explicit loop category alias: f for exptl_crystal_face 186s Target id: _atom_type.number_in_cell 186s Found explicit loop category alias: t for atom_type 186s Target id: _refln.a_meas 186s Target id: _refln.form_factor_table 186s Found explicit loop category alias: r for refln 186s Target id: _cell.vector_a 186s Target id: _model_site.adp_eigen_system 186s Target id: geom_torsion 186s Syntax error at position 1410, line 64126 token =, value = 186s Surrounding text: .atom_site_label_1 = m1.label 186s .atom_site_label_2 *= m2.label 186s .atom_site_label_3 = m3.label 186s 186s Syntax error in method for geom_torsion; leaving as is 186s ("", 'SyntaxError()') 186s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 186s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 186s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 186s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 186s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 186s tok = call_errorfunc(self.errorfunc, errtoken, self) 186s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 186s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 186s r = errorfunc(token) 186s ^^^^^^^^^^^^^^^^ 186s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 186s raise SyntaxError 186s None 186s Target id: _atom_sites_cartn_transform.mat_21 186s Target id: _cell.reciprocal_angle_alpha 186s Found explicit loop category alias: c for cell 186s Target id: _refln.f_squared_calc 186s Target id: _space_group_symop.seitz_matrix 186s Target id: _atom_sites_cartn_transform.matrix 186s Target id: model_site 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s Found category used as item tag: subscribing 186s Set sub_subject to atom_type 186s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 186s atomlist = list() 186s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_atom_site.label'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range1 = range(len(ciffile[__pycitems[0]])) 186s for __pi1 in __loop_range1: 186s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 186s 186s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 186s 186s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 186s 186s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 186s 186s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 186s 186s 186s molelist = list() 186s dmin = ciffile['_geom.bond_distance_min'] 186s m = 0 186s n = 0 186s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 186s if m1!=0: 186s continue 186s 186s m = drel_runtime.aug_add(m,1) 186s 186s n = drel_runtime.aug_add(n,1) 186s 186s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 186s 186s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 186s 186s while True: 186s connect = "no" 186s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 186s if m2!=m: 186s continue 186s 186s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 186s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 186s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 186s print('names in cat = %s' % repr(__pyallitems)) 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('names in cat -> %s' % repr(__pycitems)) 186s if len(__pycitems)==0: 186s __pydummy = ciffile['_space_group_symop.id'] 186s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 186s print('After category creation, names in cat ->' + repr(__pycitems)) 186s 186s __loop_range2 = range(len(ciffile[__pycitems[0]])) 186s for ns in __loop_range2: 186s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 186s bxyz,tran = Closest( axyz,a2,ciffile) 186s 186s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 186s 186s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 186s 186s 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 }"] 186s 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 }"] 186s 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 }"] 186s 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 }'] 186s 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 }'] 186s 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 }"] 186s 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 }'] 186s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 186s def AtomType (s,ciffile): 186s m = len( s) 186s n = 1 186s 186s if m>1 and s[1] not in '0123456789': 186s n = 2 186s 186s 186s if m>2 and s[2] in '+-': 186s n = 3 186s 186s 186s if m>3 and s[3] in '+-': 186s n = 4 186s 186s 186s AtomType = s[0:n] 186s 186s 186s return AtomType 186s 186s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 186s def SymLat (s,ciffile): 186s if s[0]==' ': 186s v = StarList([5,5,5]) 186s 186s else: 186s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 186s 186s SymLat = numpy.subtract(v,5) 186s 186s 186s return SymLat 186s 186s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 186s def SymKey (s,ciffile): 186s if s=='.': 186s n = 1 186s 186s else: 186s n = int( s[0]) 186s 186s SymKey = n 186s 186s 186s return SymKey 186s 186s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 186s def Closest (v,w,ciffile): 186s d = numpy.subtract(v,w) 186s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 186s 186s Closest = list( [drel_runtime.drel_add(v,t),t]) 186s 186s 186s return Closest 186s 186s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 186s def SeitzFromJones (j,ciffile): 186s joneschrs = "123456xyz/,+- " 186s 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') 186s 186s axis = 0 186s 186s sign = 1 186s 186s inum = 0 186s 186s for i in range(0,numpy.subtract(len( j),1)+1,1): 186s c = j[i] 186s if c not in joneschrs: 186s print( 'illegal char in symmetry xyz') 186s 186s 186s if c==' ': 186s continue 186s 186s 186s if c==',': 186s axis = drel_runtime.aug_add(axis,1) 186s inum = 0 186s 186s sign = 1 186s 186s 186s elif c=='+': 186s sign = drel_runtime.drel_dot(+1,1) 186s 186s elif c=='-': 186s sign = drel_runtime.drel_dot(-1,1) 186s 186s elif c=='x': 186s s[axis,0] = sign 186s 186s elif c=='y': 186s s[axis,1] = sign 186s 186s elif c=='z': 186s s[axis,2] = sign 186s 186s else: 186s if inum==0: 186s m = int( c) 186s 186s if inum==1 and c!='/': 186s print( 'illegal num in symmetry xyz') 186s 186s 186s if inum==2: 186s n = int( c) 186s if n==5: 186s print( 'illegal translation in symmetry xyz') 186s 186s 186s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 186s 186s sign = 1 186s 186s 186s 186s inum = drel_runtime.aug_add(inum,1) 186s 186s 186s 186s 186s 186s SeitzFromJones = s 186s 186s 186s return SeitzFromJones 188s . 188s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 188s def Symop (n,t,ciffile): 188s d = drel_runtime.drel_add(t,5) 188s 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])) 188s 188s 188s return Symop 188s 188s Set sub_subject to space_group_symop 188s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 188s def SymEquiv (c,x,ciffile): 188s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 188s 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)) 188s 188s 188s return SymEquiv 188s 188s CIF_CORE3.0.06 is a DDLm dictionary 188s Import mode All applied to following frames 188s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 188s TEMPL_ATTR1.4.08 is a DDLm dictionary 188s Import mode All applied to following frames 188s [] 188s Loopable cats:[] 188s Expansion list:{} 188s Expansion cat/obj values: {} 188s Keys for categories{} 188s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 188s COM_VAL1.4.05 is a DDLm dictionary 188s Import mode All applied to following frames 188s [] 188s Loopable cats:[] 188s Expansion list:{} 188s Expansion cat/obj values: {} 188s Keys for categories{} 188s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 188s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 188s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 188s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 188s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 188s Doing full dictionary initialisation 188s Target id: _geom_bond.distance 188s Found explicit loop category alias: b for geom_bond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _atom_sites_cartn_transform.mat_23 188s Target id: _refln.d_spacing 188s Target id: _atom_sites_cartn_transform.mat_22 188s Target id: _model_site.type_symbol 188s Target id: _refln.b_calc 188s Target id: _cell.vector_b 188s Target id: _diffrn_orient_refln.hkl 188s Found explicit loop category alias: a for diffrn_orient_refln 188s Target id: _diffrn_reflns.limit_min 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _cell.reciprocal_angle_gamma 188s Found explicit loop category alias: c for cell 188s Target id: _cell.vector_c 188s Target id: _atom_sites_cartn_transform.mat_13 188s Target id: _atom_sites_fract_transform.matrix 188s Found explicit loop category alias: a for atom_sites_fract_transform 188s Target id: _space_group.crystal_system 188s Target id: _refln.f_squared_meas 188s Target id: _refine_diff.density_min 188s Target id: _atom_type_scat.hi_ang_fox_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: atom_type 188s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 188s typelist = list() 188s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 188s if type not in typelist: 188s typelist = drel_runtime.aug_append(typelist,type) 188s 188s 188s 188s for type in copy(typelist): 188s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 188s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 188s 188s 188s 188s Target id: _diffrn_orient_matrix.ubij 188s Found explicit loop category alias: o for diffrn_orient_matrix 188s Target id: _space_group_symop.rt 188s Target id: _model_site.radius_contact 188s Found explicit loop category alias: m for model_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s Target id: _space_group_symop.t 188s Target id: _atom_sites_cartn_transform.vector 188s Target id: _refln.f_meas 188s Target id: _atom_sites_cartn_transform.mat_31 188s Target id: _cell.atomic_mass 188s Target id: _refln.f_calc 188s Target id: _refln.intensity_calc 188s Target id: _space_group_symop.id 188s Target id: _atom_sites_fract_transform.vector 188s Found explicit loop category alias: t for atom_sites_fract_transform 188s Target id: _reflns.limit_max 188s Found explicit loop category alias: t for reflns 188s Target id: _cell.volume 188s Found explicit loop category alias: c for cell 188s Target id: _model_site.cartn_xyz 188s Found explicit loop category alias: m for model_site 188s Target id: _cell.reciprocal_orthogonal_matrix 188s Target id: _atom_site.tensor_beta 188s Found explicit loop category alias: a for atom_site 188s Target id: _refine_ls.r_factor_all 188s Target id: _exptl_crystal.density_diffrn 188s Target id: _atom_site.cartn_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _atom_sites_cartn_transform.mat_33 188s Target id: _diffrn_reflns_transf_matrix.tij 188s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 188s Target id: _atom_site.fract_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _cell.convert_uiso_to_uij 188s Found explicit loop category alias: c for cell 188s Target id: geom_contact 188s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 188s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 188s 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for __pi2 in __loop_range2: 188s if ciffile["_model_site.symop"][__pi2]!='1_555': 188s continue 188s 188s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 188s 188s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 188s 188s label = ciffile["_model_site.label"][__pi2] 188s 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_space_group_symop.id'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range3 = range(len(ciffile[__pycitems[0]])) 188s for ns in __loop_range3: 188s 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]) 188s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 188s tran = list( StarList([i,j,k])) 188s bxyz = drel_runtime.drel_add(axyz,tran) 188s 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 188s 188s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 188s 188s if dradc: 188s continue 188s 188s 188s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 188s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 188s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 188s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 188s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s 188s Target id: _atom_site_aniso.type_symbol 188s Target id: _space_group.multiplicity 188s Target id: _atom_sites_cartn_transform.mat_11 188s Target id: _reflns_shell.d_res_limits 188s Found explicit loop category alias: s for reflns_shell 188s Target id: _cell_measurement_refln.hkl 188s Found explicit loop category alias: c for cell_measurement_refln 188s Target id: _cell.reciprocal_angle_beta 188s Found explicit loop category alias: c for cell 188s Target id: _refln.b_meas 188s Target id: _cell.orthogonal_matrix 188s Found explicit loop category alias: c for cell 188s Target id: _model_site.adp_matrix_beta 188s Found explicit loop category alias: m for model_site 188s Set sub_subject to atom_site 188s Set sub_subject to space_group_symop 188s Target id: _refln.hkl 188s Found explicit loop category alias: r for refln 188s Target id: _atom_type_scat.dispersion_real 188s Found explicit loop category alias: q for atom_type_scat 188s Target id: _geom_hbond.distance_ha 188s Found explicit loop category alias: g for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _display_colour.rgb 188s Found explicit loop category alias: c for display_colour 188s Target id: _cell.reciprocal_length_c 188s Target id: _refln.a_calc 188s Target id: _diffrn_reflns.limit_max 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _cell.reciprocal_vector_a 188s Found explicit loop category alias: c for cell 188s Target id: _geom_hbond.distance_dh 188s Found explicit loop category alias: g for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _geom_angle.value 188s Found explicit loop category alias: a for geom_angle 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: geom_bond 188s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 188s dmin = ciffile['_geom.bond_distance_min'] 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 188s 188s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 188s 188s 188s 188s 188s 188s 188s Target id: _geom_hbond.distance_da 188s Found explicit loop category alias: g for geom_hbond 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _atom_type_scat.dispersion_imag 188s Found explicit loop category alias: q for atom_type_scat 188s Target id: _geom_contact.distance 188s Found explicit loop category alias: c for geom_contact 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: geom_angle 188s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 188s dmin = ciffile['_geom.bond_distance_min'] 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for i in __loop_range1: 188s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for j in __loop_range2: 188s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 188s continue 188s 188s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d1 = numpy.linalg.norm( v1) 188s 188s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 188s continue 188s 188s 188s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 188s 188s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_model_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range3 = range(len(ciffile[__pycitems[0]])) 188s __loop_range3 = [a for a in __loop_range3 if a > j] 188s for k in __loop_range3: 188s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 188s continue 188s 188s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 188s 188s d2 = numpy.linalg.norm( v2) 188s 188s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 188s continue 188s 188s 188s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 188s 188s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 188s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 188s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 188s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 188s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 188s 188s 188s 188s 188s 188s 188s 188s 188s Target id: _cell.reciprocal_metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _cell.reciprocal_vector_b 188s Found explicit loop category alias: c for cell 188s Target id: _atom_site.type_symbol 188s Target id: _atom_site_aniso.matrix_u 188s Found explicit loop category alias: a for atom_site_aniso 188s Target id: _exptl_crystal_face.hkl 188s Found explicit loop category alias: f for exptl_crystal_face 188s Target id: _atom_type.number_in_cell 188s Found explicit loop category alias: t for atom_type 188s Target id: _refln.a_meas 188s Target id: _refln.form_factor_table 188s Found explicit loop category alias: r for refln 188s Target id: _cell.vector_a 188s Target id: _model_site.adp_eigen_system 188s Target id: geom_torsion 188s Syntax error at position 1410, line 70180 token =, value = 188s Surrounding text: .atom_site_label_1 = m1.label 188s .atom_site_label_2 *= m2.label 188s .atom_site_label_3 = m3.label 188s 188s Syntax error in method for geom_torsion; leaving as is 188s ("", 'SyntaxError()') 188s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 188s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 188s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 188s tok = call_errorfunc(self.errorfunc, errtoken, self) 188s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 188s r = errorfunc(token) 188s ^^^^^^^^^^^^^^^^ 188s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 188s raise SyntaxError 188s None 188s Target id: _atom_sites_cartn_transform.mat_21 188s Target id: _cell.reciprocal_angle_alpha 188s Found explicit loop category alias: c for cell 188s Target id: _refln.f_squared_calc 188s Target id: _space_group_symop.seitz_matrix 188s Target id: _atom_sites_cartn_transform.matrix 188s Target id: model_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type 188s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 188s atomlist = list() 188s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_atom_site.label'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range1 = range(len(ciffile[__pycitems[0]])) 188s for __pi1 in __loop_range1: 188s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 188s 188s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 188s 188s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 188s 188s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 188s 188s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 188s 188s 188s molelist = list() 188s dmin = ciffile['_geom.bond_distance_min'] 188s m = 0 188s n = 0 188s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 188s if m1!=0: 188s continue 188s 188s m = drel_runtime.aug_add(m,1) 188s 188s n = drel_runtime.aug_add(n,1) 188s 188s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 188s 188s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 188s 188s while True: 188s connect = "no" 188s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 188s if m2!=m: 188s continue 188s 188s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 188s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 188s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 188s print('names in cat = %s' % repr(__pyallitems)) 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('names in cat -> %s' % repr(__pycitems)) 188s if len(__pycitems)==0: 188s __pydummy = ciffile['_space_group_symop.id'] 188s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 188s print('After category creation, names in cat ->' + repr(__pycitems)) 188s 188s __loop_range2 = range(len(ciffile[__pycitems[0]])) 188s for ns in __loop_range2: 188s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 188s bxyz,tran = Closest( axyz,a2,ciffile) 188s 188s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 188s 188s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 188s 188s 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 }"] 188s 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 }"] 188s 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 }"] 188s 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 }'] 188s 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 }'] 188s 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 }"] 188s 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 }'] 188s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 188s def AtomType (s,ciffile): 188s m = len( s) 188s n = 1 188s 188s if m>1 and s[1] not in '0123456789': 188s n = 2 188s 188s 188s if m>2 and s[2] in '+-': 188s n = 3 188s 188s 188s if m>3 and s[3] in '+-': 188s n = 4 188s 188s 188s AtomType = s[0:n] 188s 188s 188s return AtomType 188s 188s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 188s def SymLat (s,ciffile): 188s if s[0]==' ': 188s v = StarList([5,5,5]) 188s 188s else: 188s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 188s 188s SymLat = numpy.subtract(v,5) 188s 188s 188s return SymLat 188s 188s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 188s def SymKey (s,ciffile): 188s if s=='.': 188s n = 1 188s 188s else: 188s n = int( s[0]) 188s 188s SymKey = n 188s 188s 188s return SymKey 188s 188s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 188s def Closest (v,w,ciffile): 188s d = numpy.subtract(v,w) 188s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 188s 188s Closest = list( [drel_runtime.drel_add(v,t),t]) 188s 188s 188s return Closest 188s 188s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 188s def SeitzFromJones (j,ciffile): 188s joneschrs = "123456xyz/,+- " 188s 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') 188s 188s axis = 0 188s 188s sign = 1 188s 188s inum = 0 188s 188s for i in range(0,numpy.subtract(len( j),1)+1,1): 188s c = j[i] 188s if c not in joneschrs: 188s print( 'illegal char in symmetry xyz') 188s 188s 188s if c==' ': 188s continue 188s 188s 188s if c==',': 188s axis = drel_runtime.aug_add(axis,1) 188s inum = 0 188s 188s sign = 1 188s 188s 188s elif c=='+': 188s sign = drel_runtime.drel_dot(+1,1) 188s 188s elif c=='-': 188s sign = drel_runtime.drel_dot(-1,1) 188s 188s elif c=='x': 188s s[axis,0] = sign 188s 188s elif c=='y': 188s s[axis,1] = sign 188s 188s elif c=='z': 188s s[axis,2] = sign 188s 188s else: 188s if inum==0: 188s m = int( c) 188s 188s if inum==1 and c!='/': 188s print( 'illegal num in symmetry xyz') 188s 188s 188s if inum==2: 188s n = int( c) 188s if n==5: 188s print( 'illegal translation in symmetry xyz') 188s 188s 188s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 188s 188s sign = 1 188s 188s 188s 188s inum = drel_runtime.aug_add(inum,1) 188s 188s 188s 188s 188s 188s SeitzFromJones = s 188s 188s 188s return SeitzFromJones 190s . 190s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 190s def Symop (n,t,ciffile): 190s d = drel_runtime.drel_add(t,5) 190s 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])) 190s 190s 190s return Symop 190s 190s Set sub_subject to space_group_symop 190s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 190s def SymEquiv (c,x,ciffile): 190s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 190s 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)) 190s 190s 190s return SymEquiv 190s 190s CIF_CORE3.0.06 is a DDLm dictionary 190s Import mode All applied to following frames 190s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 190s TEMPL_ATTR1.4.08 is a DDLm dictionary 190s Import mode All applied to following frames 190s [] 190s Loopable cats:[] 190s Expansion list:{} 190s Expansion cat/obj values: {} 190s Keys for categories{} 190s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 190s COM_VAL1.4.05 is a DDLm dictionary 190s Import mode All applied to following frames 190s [] 190s Loopable cats:[] 190s Expansion list:{} 190s Expansion cat/obj values: {} 190s Keys for categories{} 190s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 190s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 190s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 190s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 190s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 190s Doing full dictionary initialisation 190s Target id: _geom_bond.distance 190s Found explicit loop category alias: b for geom_bond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _atom_sites_cartn_transform.mat_23 190s Target id: _refln.d_spacing 190s Target id: _atom_sites_cartn_transform.mat_22 190s Target id: _model_site.type_symbol 190s Target id: _refln.b_calc 190s Target id: _cell.vector_b 190s Target id: _diffrn_orient_refln.hkl 190s Found explicit loop category alias: a for diffrn_orient_refln 190s Target id: _diffrn_reflns.limit_min 190s Found explicit loop category alias: t for diffrn_reflns 190s Target id: _cell.reciprocal_angle_gamma 190s Found explicit loop category alias: c for cell 190s Target id: _cell.vector_c 190s Target id: _atom_sites_cartn_transform.mat_13 190s Target id: _atom_sites_fract_transform.matrix 190s Found explicit loop category alias: a for atom_sites_fract_transform 190s Target id: _space_group.crystal_system 190s Target id: _refln.f_squared_meas 190s Target id: _refine_diff.density_min 190s Target id: _atom_type_scat.hi_ang_fox_coeffs 190s Found explicit loop category alias: t for atom_type_scat 190s Target id: atom_type 190s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 190s typelist = list() 190s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 190s print('names in cat = %s' % repr(__pyallitems)) 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('names in cat -> %s' % repr(__pycitems)) 190s if len(__pycitems)==0: 190s __pydummy = ciffile['_atom_site.label'] 190s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 190s print('After category creation, names in cat ->' + repr(__pycitems)) 190s 190s __loop_range1 = range(len(ciffile[__pycitems[0]])) 190s for __pi1 in __loop_range1: 190s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 190s if type not in typelist: 190s typelist = drel_runtime.aug_append(typelist,type) 190s 190s 190s 190s for type in copy(typelist): 190s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 190s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 190s 190s 191s 191s Target id: _diffrn_orient_matrix.ubij 191s Found explicit loop category alias: o for diffrn_orient_matrix 191s Target id: _space_group_symop.rt 191s Target id: _model_site.radius_contact 191s Found explicit loop category alias: m for model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Target id: _space_group_symop.t 191s Target id: _atom_sites_cartn_transform.vector 191s Target id: _refln.f_meas 191s Target id: _atom_sites_cartn_transform.mat_31 191s Target id: _cell.atomic_mass 191s Target id: _refln.f_calc 191s Target id: _refln.intensity_calc 191s Target id: _space_group_symop.id 191s Target id: _atom_sites_fract_transform.vector 191s Found explicit loop category alias: t for atom_sites_fract_transform 191s Target id: _reflns.limit_max 191s Found explicit loop category alias: t for reflns 191s Target id: _cell.volume 191s Found explicit loop category alias: c for cell 191s Target id: _model_site.cartn_xyz 191s Found explicit loop category alias: m for model_site 191s Target id: _cell.reciprocal_orthogonal_matrix 191s Target id: _atom_site.tensor_beta 191s Found explicit loop category alias: a for atom_site 191s Target id: _refine_ls.r_factor_all 191s Target id: _exptl_crystal.density_diffrn 191s Target id: _atom_site.cartn_xyz 191s Found explicit loop category alias: a for atom_site 191s Target id: _atom_sites_cartn_transform.mat_33 191s Target id: _diffrn_reflns_transf_matrix.tij 191s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 191s Target id: _atom_site.fract_xyz 191s Found explicit loop category alias: a for atom_site 191s Target id: _cell.convert_uiso_to_uij 191s Found explicit loop category alias: c for cell 191s Target id: geom_contact 191s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 191s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 191s 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for __pi2 in __loop_range2: 191s if ciffile["_model_site.symop"][__pi2]!='1_555': 191s continue 191s 191s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 191s 191s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 191s 191s label = ciffile["_model_site.label"][__pi2] 191s 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range3: 191s 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]) 191s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 191s tran = list( StarList([i,j,k])) 191s bxyz = drel_runtime.drel_add(axyz,tran) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 191s 191s if dradc: 191s continue 191s 191s 191s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 191s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 191s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 191s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s 191s Target id: _atom_site_aniso.type_symbol 191s Target id: _space_group.multiplicity 191s Target id: _atom_sites_cartn_transform.mat_11 191s Target id: _reflns_shell.d_res_limits 191s Found explicit loop category alias: s for reflns_shell 191s Target id: _cell_measurement_refln.hkl 191s Found explicit loop category alias: c for cell_measurement_refln 191s Target id: _cell.reciprocal_angle_beta 191s Found explicit loop category alias: c for cell 191s Target id: _refln.b_meas 191s Target id: _cell.orthogonal_matrix 191s Found explicit loop category alias: c for cell 191s Target id: _model_site.adp_matrix_beta 191s Found explicit loop category alias: m for model_site 191s Set sub_subject to atom_site 191s Set sub_subject to space_group_symop 191s Target id: _refln.hkl 191s Found explicit loop category alias: r for refln 191s Target id: _atom_type_scat.dispersion_real 191s Found explicit loop category alias: q for atom_type_scat 191s Target id: _geom_hbond.distance_ha 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _display_colour.rgb 191s Found explicit loop category alias: c for display_colour 191s Target id: _cell.reciprocal_length_c 191s Target id: _refln.a_calc 191s Target id: _diffrn_reflns.limit_max 191s Found explicit loop category alias: t for diffrn_reflns 191s Target id: _cell.reciprocal_vector_a 191s Found explicit loop category alias: c for cell 191s Target id: _geom_hbond.distance_dh 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _geom_angle.value 191s Found explicit loop category alias: a for geom_angle 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: geom_bond 191s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 191s 191s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 191s 191s 191s 191s 191s 191s 191s Target id: _geom_hbond.distance_da 191s Found explicit loop category alias: g for geom_hbond 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: _atom_type_scat.dispersion_imag 191s Found explicit loop category alias: q for atom_type_scat 191s Target id: _geom_contact.distance 191s Found explicit loop category alias: c for geom_contact 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_site 191s Target id: geom_angle 191s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 191s dmin = ciffile['_geom.bond_distance_min'] 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for i in __loop_range1: 191s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for j in __loop_range2: 191s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 191s continue 191s 191s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d1 = numpy.linalg.norm( v1) 191s 191s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 191s continue 191s 191s 191s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 191s 191s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_model_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range3 = range(len(ciffile[__pycitems[0]])) 191s __loop_range3 = [a for a in __loop_range3 if a > j] 191s for k in __loop_range3: 191s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 191s continue 191s 191s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 191s 191s d2 = numpy.linalg.norm( v2) 191s 191s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 191s continue 191s 191s 191s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 191s 191s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 191s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 191s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 191s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 191s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 191s 191s 191s 191s 191s 191s 191s 191s 191s Target id: _cell.reciprocal_metric_tensor 191s Found explicit loop category alias: c for cell 191s Target id: _cell.reciprocal_vector_b 191s Found explicit loop category alias: c for cell 191s Target id: _atom_site.type_symbol 191s Target id: _atom_site_aniso.matrix_u 191s Found explicit loop category alias: a for atom_site_aniso 191s Target id: _exptl_crystal_face.hkl 191s Found explicit loop category alias: f for exptl_crystal_face 191s Target id: _atom_type.number_in_cell 191s Found explicit loop category alias: t for atom_type 191s Target id: _refln.a_meas 191s Target id: _refln.form_factor_table 191s Found explicit loop category alias: r for refln 191s Target id: _cell.vector_a 191s Target id: _model_site.adp_eigen_system 191s Target id: geom_torsion 191s Syntax error at position 1410, line 76234 token =, value = 191s Surrounding text: .atom_site_label_1 = m1.label 191s .atom_site_label_2 *= m2.label 191s .atom_site_label_3 = m3.label 191s 191s Syntax error in method for geom_torsion; leaving as is 191s ("", 'SyntaxError()') 191s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 191s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 191s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 191s tok = call_errorfunc(self.errorfunc, errtoken, self) 191s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 191s r = errorfunc(token) 191s ^^^^^^^^^^^^^^^^ 191s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 191s raise SyntaxError 191s None 191s Target id: _atom_sites_cartn_transform.mat_21 191s Target id: _cell.reciprocal_angle_alpha 191s Found explicit loop category alias: c for cell 191s Target id: _refln.f_squared_calc 191s Target id: _space_group_symop.seitz_matrix 191s Target id: _atom_sites_cartn_transform.matrix 191s Target id: model_site 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s Found category used as item tag: subscribing 191s Set sub_subject to atom_type 191s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 191s atomlist = list() 191s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_atom_site.label'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range1 = range(len(ciffile[__pycitems[0]])) 191s for __pi1 in __loop_range1: 191s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 191s 191s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 191s 191s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 191s 191s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 191s 191s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 191s 191s 191s molelist = list() 191s dmin = ciffile['_geom.bond_distance_min'] 191s m = 0 191s n = 0 191s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 191s if m1!=0: 191s continue 191s 191s m = drel_runtime.aug_add(m,1) 191s 191s n = drel_runtime.aug_add(n,1) 191s 191s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 191s 191s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 191s 191s while True: 191s connect = "no" 191s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 191s if m2!=m: 191s continue 191s 191s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 191s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 191s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 191s print('names in cat = %s' % repr(__pyallitems)) 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('names in cat -> %s' % repr(__pycitems)) 191s if len(__pycitems)==0: 191s __pydummy = ciffile['_space_group_symop.id'] 191s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 191s print('After category creation, names in cat ->' + repr(__pycitems)) 191s 191s __loop_range2 = range(len(ciffile[__pycitems[0]])) 191s for ns in __loop_range2: 191s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 191s bxyz,tran = Closest( axyz,a2,ciffile) 191s 191s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 191s 191s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 191s 191s 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 }"] 191s 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 }"] 191s 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 }"] 191s 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 }'] 191s 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 }'] 191s 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 }"] 191s 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 }'] 191s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 191s def AtomType (s,ciffile): 191s m = len( s) 191s n = 1 191s 191s if m>1 and s[1] not in '0123456789': 191s n = 2 191s 191s 191s if m>2 and s[2] in '+-': 191s n = 3 191s 191s 191s if m>3 and s[3] in '+-': 191s n = 4 191s 191s 191s AtomType = s[0:n] 191s 191s 191s return AtomType 191s 191s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 191s def SymLat (s,ciffile): 191s if s[0]==' ': 191s v = StarList([5,5,5]) 191s 191s else: 191s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 191s 191s SymLat = numpy.subtract(v,5) 191s 191s 191s return SymLat 191s 191s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 191s def SymKey (s,ciffile): 191s if s=='.': 191s n = 1 191s 191s else: 191s n = int( s[0]) 191s 191s SymKey = n 191s 191s 191s return SymKey 191s 191s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 191s def Closest (v,w,ciffile): 191s d = numpy.subtract(v,w) 191s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 191s 191s Closest = list( [drel_runtime.drel_add(v,t),t]) 191s 191s 191s return Closest 191s 191s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 191s def SeitzFromJones (j,ciffile): 191s joneschrs = "123456xyz/,+- " 191s 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') 191s 191s axis = 0 191s 191s sign = 1 191s 191s inum = 0 191s 191s for i in range(0,numpy.subtract(len( j),1)+1,1): 191s c = j[i] 191s if c not in joneschrs: 191s print( 'illegal char in symmetry xyz') 191s 191s 191s if c==' ': 191s continue 191s 191s 191s if c==',': 191s axis = drel_runtime.aug_add(axis,1) 191s inum = 0 191s 191s sign = 1 191s 191s 191s elif c=='+': 191s sign = drel_runtime.drel_dot(+1,1) 191s 191s elif c=='-': 191s sign = drel_runtime.drel_dot(-1,1) 191s 191s elif c=='x': 191s s[axis,0] = sign 191s 191s elif c=='y': 191s s[axis,1] = sign 191s 191s elif c=='z': 191s s[axis,2] = sign 191s 191s else: 191s if inum==0: 191s m = int( c) 191s 191s if inum==1 and c!='/': 191s print( 'illegal num in symmetry xyz') 191s 191s 191s if inum==2: 191s n = int( c) 191s if n==5: 191s print( 'illegal translation in symmetry xyz') 191s 191s 191s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 191s 191s sign = 1 191s 191s 191s 191s inum = drel_runtime.aug_add(inum,1) 191s 191s 191s 191s 191s 191s SeitzFromJones = s 191s 191s 191s return SeitzFromJones 192s .s 192s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 192s def Symop (n,t,ciffile): 192s d = drel_runtime.drel_add(t,5) 192s 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])) 192s 192s 192s return Symop 192s 192s Set sub_subject to space_group_symop 192s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 192s def SymEquiv (c,x,ciffile): 192s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 192s 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)) 192s 192s 192s return SymEquiv 192s 192s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 192s _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)'] 192s _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)'] 192s _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)'] 192s _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)'] 192s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 192s _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'] 192s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 192s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 192s _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)'] 192s _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)'] 192s _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)'] 192s _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)'] 192s _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)'] 192s _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)'] 192s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 192s CIF_CORE3.0.06 is a DDLm dictionary 192s Import mode All applied to following frames 193s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 193s TEMPL_ATTR1.4.08 is a DDLm dictionary 193s Import mode All applied to following frames 193s [] 193s Loopable cats:[] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{} 193s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 193s COM_VAL1.4.05 is a DDLm dictionary 193s Import mode All applied to following frames 193s [] 193s Loopable cats:[] 193s Expansion list:{} 193s Expansion cat/obj values: {} 193s Keys for categories{} 193s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 193s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 193s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 193s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 193s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 193s Doing full dictionary initialisation 193s Target id: _geom_bond.distance 193s Found explicit loop category alias: b for geom_bond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _atom_sites_cartn_transform.mat_23 193s Target id: _refln.d_spacing 193s Target id: _atom_sites_cartn_transform.mat_22 193s Target id: _model_site.type_symbol 193s Target id: _refln.b_calc 193s Target id: _cell.vector_b 193s Target id: _diffrn_orient_refln.hkl 193s Found explicit loop category alias: a for diffrn_orient_refln 193s Target id: _diffrn_reflns.limit_min 193s Found explicit loop category alias: t for diffrn_reflns 193s Target id: _cell.reciprocal_angle_gamma 193s Found explicit loop category alias: c for cell 193s Target id: _cell.vector_c 193s Target id: _atom_sites_cartn_transform.mat_13 193s Target id: _atom_sites_fract_transform.matrix 193s Found explicit loop category alias: a for atom_sites_fract_transform 193s Target id: _space_group.crystal_system 193s Target id: _refln.f_squared_meas 193s Target id: _refine_diff.density_min 193s Target id: _atom_type_scat.hi_ang_fox_coeffs 193s Found explicit loop category alias: t for atom_type_scat 193s Target id: atom_type 193s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 193s typelist = list() 193s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_atom_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 193s if type not in typelist: 193s typelist = drel_runtime.aug_append(typelist,type) 193s 193s 193s 193s for type in copy(typelist): 193s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 193s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 193s 193s 193s 193s Target id: _diffrn_orient_matrix.ubij 193s Found explicit loop category alias: o for diffrn_orient_matrix 193s Target id: _space_group_symop.rt 193s Target id: _model_site.radius_contact 193s Found explicit loop category alias: m for model_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_type 193s Target id: _space_group_symop.t 193s Target id: _atom_sites_cartn_transform.vector 193s Target id: _refln.f_meas 193s Target id: _atom_sites_cartn_transform.mat_31 193s Target id: _cell.atomic_mass 193s Target id: _refln.f_calc 193s Target id: _refln.intensity_calc 193s Target id: _space_group_symop.id 193s Target id: _atom_sites_fract_transform.vector 193s Found explicit loop category alias: t for atom_sites_fract_transform 193s Target id: _reflns.limit_max 193s Found explicit loop category alias: t for reflns 193s Target id: _cell.volume 193s Found explicit loop category alias: c for cell 193s Target id: _model_site.cartn_xyz 193s Found explicit loop category alias: m for model_site 193s Target id: _cell.reciprocal_orthogonal_matrix 193s Target id: _atom_site.tensor_beta 193s Found explicit loop category alias: a for atom_site 193s Target id: _refine_ls.r_factor_all 193s Target id: _exptl_crystal.density_diffrn 193s Target id: _atom_site.cartn_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _atom_sites_cartn_transform.mat_33 193s Target id: _diffrn_reflns_transf_matrix.tij 193s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 193s Target id: _atom_site.fract_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _cell.convert_uiso_to_uij 193s Found explicit loop category alias: c for cell 193s Target id: geom_contact 193s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 193s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 193s 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for __pi2 in __loop_range2: 193s if ciffile["_model_site.symop"][__pi2]!='1_555': 193s continue 193s 193s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 193s 193s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 193s 193s label = ciffile["_model_site.label"][__pi2] 193s 193s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_space_group_symop.id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range3 = range(len(ciffile[__pycitems[0]])) 193s for ns in __loop_range3: 193s 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]) 193s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 193s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 193s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 193s tran = list( StarList([i,j,k])) 193s bxyz = drel_runtime.drel_add(axyz,tran) 193s 193s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 193s 193s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 193s 193s if dradc: 193s continue 193s 193s 193s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 193s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 193s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 193s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 193s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 193s 193s 193s 193s 193s 193s 193s 193s 193s 193s 193s 193s 193s Target id: _atom_site_aniso.type_symbol 193s Target id: _space_group.multiplicity 193s Target id: _atom_sites_cartn_transform.mat_11 193s Target id: _reflns_shell.d_res_limits 193s Found explicit loop category alias: s for reflns_shell 193s Target id: _cell_measurement_refln.hkl 193s Found explicit loop category alias: c for cell_measurement_refln 193s Target id: _cell.reciprocal_angle_beta 193s Found explicit loop category alias: c for cell 193s Target id: _refln.b_meas 193s Target id: _cell.orthogonal_matrix 193s Found explicit loop category alias: c for cell 193s Target id: _model_site.adp_matrix_beta 193s Found explicit loop category alias: m for model_site 193s Set sub_subject to atom_site 193s Set sub_subject to space_group_symop 193s Target id: _refln.hkl 193s Found explicit loop category alias: r for refln 193s Target id: _atom_type_scat.dispersion_real 193s Found explicit loop category alias: q for atom_type_scat 193s Target id: _geom_hbond.distance_ha 193s Found explicit loop category alias: g for geom_hbond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _display_colour.rgb 193s Found explicit loop category alias: c for display_colour 193s Target id: _cell.reciprocal_length_c 193s Target id: _refln.a_calc 193s Target id: _diffrn_reflns.limit_max 193s Found explicit loop category alias: t for diffrn_reflns 193s Target id: _cell.reciprocal_vector_a 193s Found explicit loop category alias: c for cell 193s Target id: _geom_hbond.distance_dh 193s Found explicit loop category alias: g for geom_hbond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _geom_angle.value 193s Found explicit loop category alias: a for geom_angle 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: geom_bond 193s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 193s dmin = ciffile['_geom.bond_distance_min'] 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for i in __loop_range1: 193s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for j in __loop_range2: 193s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 193s continue 193s 193s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 193s 193s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 193s continue 193s 193s 193s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 193s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 193s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 193s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 193s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 193s 193s 193s 193s 193s 193s 193s Target id: _geom_hbond.distance_da 193s Found explicit loop category alias: g for geom_hbond 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _atom_type_scat.dispersion_imag 193s Found explicit loop category alias: q for atom_type_scat 193s Target id: _geom_contact.distance 193s Found explicit loop category alias: c for geom_contact 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: geom_angle 193s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 193s dmin = ciffile['_geom.bond_distance_min'] 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for i in __loop_range1: 193s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for j in __loop_range2: 193s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 193s continue 193s 193s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 193s 193s d1 = numpy.linalg.norm( v1) 193s 193s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 193s continue 193s 193s 193s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 193s 193s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_model_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range3 = range(len(ciffile[__pycitems[0]])) 193s __loop_range3 = [a for a in __loop_range3 if a > j] 193s for k in __loop_range3: 193s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 193s continue 193s 193s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 193s 193s d2 = numpy.linalg.norm( v2) 193s 193s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 193s continue 193s 193s 193s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 193s 193s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 193s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 193s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 193s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 193s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 193s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 193s 193s 193s 193s 193s 193s 193s 193s 193s Target id: _cell.reciprocal_metric_tensor 193s Found explicit loop category alias: c for cell 193s Target id: _cell.reciprocal_vector_b 193s Found explicit loop category alias: c for cell 193s Target id: _atom_site.type_symbol 193s Target id: _atom_site_aniso.matrix_u 193s Found explicit loop category alias: a for atom_site_aniso 193s Target id: _exptl_crystal_face.hkl 193s Found explicit loop category alias: f for exptl_crystal_face 193s Target id: _atom_type.number_in_cell 193s Found explicit loop category alias: t for atom_type 193s Target id: _refln.a_meas 193s Target id: _refln.form_factor_table 193s Found explicit loop category alias: r for refln 193s Target id: _cell.vector_a 193s Target id: _model_site.adp_eigen_system 193s Target id: geom_torsion 193s Syntax error at position 1410, line 82288 token =, value = 193s Surrounding text: .atom_site_label_1 = m1.label 193s .atom_site_label_2 *= m2.label 193s .atom_site_label_3 = m3.label 193s 193s Syntax error in method for geom_torsion; leaving as is 193s ("", 'SyntaxError()') 193s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 193s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 193s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 193s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 193s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 193s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 193s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 193s tok = call_errorfunc(self.errorfunc, errtoken, self) 193s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 193s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 193s r = errorfunc(token) 193s ^^^^^^^^^^^^^^^^ 193s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 193s raise SyntaxError 193s None 193s Target id: _atom_sites_cartn_transform.mat_21 193s Target id: _cell.reciprocal_angle_alpha 193s Found explicit loop category alias: c for cell 193s Target id: _refln.f_squared_calc 193s Target id: _space_group_symop.seitz_matrix 193s Target id: _atom_sites_cartn_transform.matrix 193s Target id: model_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_type 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_type 193s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 193s atomlist = list() 193s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_atom_site.label'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range1 = range(len(ciffile[__pycitems[0]])) 193s for __pi1 in __loop_range1: 193s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 193s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 193s 193s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 193s 193s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 193s 193s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 193s 193s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 193s 193s 193s molelist = list() 193s dmin = ciffile['_geom.bond_distance_min'] 193s m = 0 193s n = 0 193s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 193s if m1!=0: 193s continue 193s 193s m = drel_runtime.aug_add(m,1) 193s 193s n = drel_runtime.aug_add(n,1) 193s 193s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 193s 193s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 193s 193s while True: 193s connect = "no" 193s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 193s if m2!=m: 193s continue 193s 193s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 193s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 193s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 193s print('names in cat = %s' % repr(__pyallitems)) 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('names in cat -> %s' % repr(__pycitems)) 193s if len(__pycitems)==0: 193s __pydummy = ciffile['_space_group_symop.id'] 193s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 193s print('After category creation, names in cat ->' + repr(__pycitems)) 193s 193s __loop_range2 = range(len(ciffile[__pycitems[0]])) 193s for ns in __loop_range2: 193s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 193s bxyz,tran = Closest( axyz,a2,ciffile) 193s 193s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 193s 193s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 193s 193s 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 }"] 193s 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 }"] 193s 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 }"] 193s 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 }'] 193s 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 }'] 193s 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 }"] 193s 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 }'] 193s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 193s def AtomType (s,ciffile): 193s m = len( s) 193s n = 1 193s 193s if m>1 and s[1] not in '0123456789': 193s n = 2 193s 193s 193s if m>2 and s[2] in '+-': 193s n = 3 193s 193s 193s if m>3 and s[3] in '+-': 193s n = 4 193s 193s 193s AtomType = s[0:n] 193s 193s 193s return AtomType 193s 193s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 193s def SymLat (s,ciffile): 193s if s[0]==' ': 193s v = StarList([5,5,5]) 193s 193s else: 193s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 193s 193s SymLat = numpy.subtract(v,5) 193s 193s 193s return SymLat 193s 193s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 193s def SymKey (s,ciffile): 193s if s=='.': 193s n = 1 193s 193s else: 193s n = int( s[0]) 193s 193s SymKey = n 193s 193s 193s return SymKey 193s 193s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 193s def Closest (v,w,ciffile): 193s d = numpy.subtract(v,w) 193s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 193s 193s Closest = list( [drel_runtime.drel_add(v,t),t]) 193s 193s 193s return Closest 193s 193s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 193s def SeitzFromJones (j,ciffile): 193s joneschrs = "123456xyz/,+- " 193s 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') 193s 193s axis = 0 193s 193s sign = 1 193s 193s inum = 0 193s 193s for i in range(0,numpy.subtract(len( j),1)+1,1): 193s c = j[i] 193s if c not in joneschrs: 193s print( 'illegal char in symmetry xyz') 193s 193s 193s if c==' ': 193s continue 193s 193s 193s if c==',': 193s axis = drel_runtime.aug_add(axis,1) 193s inum = 0 193s 193s sign = 1 193s 193s 193s elif c=='+': 193s sign = drel_runtime.drel_dot(+1,1) 193s 193s elif c=='-': 193s sign = drel_runtime.drel_dot(-1,1) 193s 193s elif c=='x': 193s s[axis,0] = sign 193s 193s elif c=='y': 193s s[axis,1] = sign 193s 193s elif c=='z': 193s s[axis,2] = sign 193s 193s else: 193s if inum==0: 193s m = int( c) 193s 193s if inum==1 and c!='/': 193s print( 'illegal num in symmetry xyz') 193s 193s 193s if inum==2: 193s n = int( c) 193s if n==5: 193s print( 'illegal translation in symmetry xyz') 193s 193s 193s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 193s 193s sign = 1 193s 193s 193s 193s inum = drel_runtime.aug_add(inum,1) 193s 193s 193s 193s 193s 193s SeitzFromJones = s 193s 193s 193s return SeitzFromJones 194s . 194s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 194s def Symop (n,t,ciffile): 194s d = drel_runtime.drel_add(t,5) 194s 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])) 194s 194s 194s return Symop 194s 194s Set sub_subject to space_group_symop 194s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 194s def SymEquiv (c,x,ciffile): 194s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 194s 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)) 194s 194s 194s return SymEquiv 194s 194s All recursive calls will set allow_defaults to False 194s Recursion watch: call stack: ['_atom_type.radius_bond'] 194s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 194s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 194s All recursive calls will set allow_defaults to True 194s Recursion watch: call stack: ['_atom_type.radius_bond'] 194s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 194s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 194s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 194s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 194s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 194s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 194s Turning [0.74, 0.77, 0.37] into string 194s 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']} 194s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 194s CIF_CORE3.0.06 is a DDLm dictionary 194s Import mode All applied to following frames 195s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 195s TEMPL_ATTR1.4.08 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 195s COM_VAL1.4.05 is a DDLm dictionary 195s Import mode All applied to following frames 195s [] 195s Loopable cats:[] 195s Expansion list:{} 195s Expansion cat/obj values: {} 195s Keys for categories{} 195s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 195s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 195s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 195s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 195s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 195s Doing full dictionary initialisation 195s Target id: _geom_bond.distance 195s Found explicit loop category alias: b for geom_bond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _atom_sites_cartn_transform.mat_23 195s Target id: _refln.d_spacing 195s Target id: _atom_sites_cartn_transform.mat_22 195s Target id: _model_site.type_symbol 195s Target id: _refln.b_calc 195s Target id: _cell.vector_b 195s Target id: _diffrn_orient_refln.hkl 195s Found explicit loop category alias: a for diffrn_orient_refln 195s Target id: _diffrn_reflns.limit_min 195s Found explicit loop category alias: t for diffrn_reflns 195s Target id: _cell.reciprocal_angle_gamma 195s Found explicit loop category alias: c for cell 195s Target id: _cell.vector_c 195s Target id: _atom_sites_cartn_transform.mat_13 195s Target id: _atom_sites_fract_transform.matrix 195s Found explicit loop category alias: a for atom_sites_fract_transform 195s Target id: _space_group.crystal_system 195s Target id: _refln.f_squared_meas 195s Target id: _refine_diff.density_min 195s Target id: _atom_type_scat.hi_ang_fox_coeffs 195s Found explicit loop category alias: t for atom_type_scat 195s Target id: atom_type 195s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 195s typelist = list() 195s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_atom_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 195s if type not in typelist: 195s typelist = drel_runtime.aug_append(typelist,type) 195s 195s 195s 195s for type in copy(typelist): 195s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 195s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 195s 195s 195s 195s Target id: _diffrn_orient_matrix.ubij 195s Found explicit loop category alias: o for diffrn_orient_matrix 195s Target id: _space_group_symop.rt 195s Target id: _model_site.radius_contact 195s Found explicit loop category alias: m for model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s Target id: _space_group_symop.t 195s Target id: _atom_sites_cartn_transform.vector 195s Target id: _refln.f_meas 195s Target id: _atom_sites_cartn_transform.mat_31 195s Target id: _cell.atomic_mass 195s Target id: _refln.f_calc 195s Target id: _refln.intensity_calc 195s Target id: _space_group_symop.id 195s Target id: _atom_sites_fract_transform.vector 195s Found explicit loop category alias: t for atom_sites_fract_transform 195s Target id: _reflns.limit_max 195s Found explicit loop category alias: t for reflns 195s Target id: _cell.volume 195s Found explicit loop category alias: c for cell 195s Target id: _model_site.cartn_xyz 195s Found explicit loop category alias: m for model_site 195s Target id: _cell.reciprocal_orthogonal_matrix 195s Target id: _atom_site.tensor_beta 195s Found explicit loop category alias: a for atom_site 195s Target id: _refine_ls.r_factor_all 195s Target id: _exptl_crystal.density_diffrn 195s Target id: _atom_site.cartn_xyz 195s Found explicit loop category alias: a for atom_site 195s Target id: _atom_sites_cartn_transform.mat_33 195s Target id: _diffrn_reflns_transf_matrix.tij 195s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 195s Target id: _atom_site.fract_xyz 195s Found explicit loop category alias: a for atom_site 195s Target id: _cell.convert_uiso_to_uij 195s Found explicit loop category alias: c for cell 195s Target id: geom_contact 195s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 195s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 195s 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for __pi2 in __loop_range2: 195s if ciffile["_model_site.symop"][__pi2]!='1_555': 195s continue 195s 195s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 195s 195s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 195s 195s label = ciffile["_model_site.label"][__pi2] 195s 195s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_space_group_symop.id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range3 = range(len(ciffile[__pycitems[0]])) 195s for ns in __loop_range3: 195s 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]) 195s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 195s tran = list( StarList([i,j,k])) 195s bxyz = drel_runtime.drel_add(axyz,tran) 195s 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 195s 195s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 195s 195s if dradc: 195s continue 195s 195s 195s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 195s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 195s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 195s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 195s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s 195s Target id: _atom_site_aniso.type_symbol 195s Target id: _space_group.multiplicity 195s Target id: _atom_sites_cartn_transform.mat_11 195s Target id: _reflns_shell.d_res_limits 195s Found explicit loop category alias: s for reflns_shell 195s Target id: _cell_measurement_refln.hkl 195s Found explicit loop category alias: c for cell_measurement_refln 195s Target id: _cell.reciprocal_angle_beta 195s Found explicit loop category alias: c for cell 195s Target id: _refln.b_meas 195s Target id: _cell.orthogonal_matrix 195s Found explicit loop category alias: c for cell 195s Target id: _model_site.adp_matrix_beta 195s Found explicit loop category alias: m for model_site 195s Set sub_subject to atom_site 195s Set sub_subject to space_group_symop 195s Target id: _refln.hkl 195s Found explicit loop category alias: r for refln 195s Target id: _atom_type_scat.dispersion_real 195s Found explicit loop category alias: q for atom_type_scat 195s Target id: _geom_hbond.distance_ha 195s Found explicit loop category alias: g for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _display_colour.rgb 195s Found explicit loop category alias: c for display_colour 195s Target id: _cell.reciprocal_length_c 195s Target id: _refln.a_calc 195s Target id: _diffrn_reflns.limit_max 195s Found explicit loop category alias: t for diffrn_reflns 195s Target id: _cell.reciprocal_vector_a 195s Found explicit loop category alias: c for cell 195s Target id: _geom_hbond.distance_dh 195s Found explicit loop category alias: g for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _geom_angle.value 195s Found explicit loop category alias: a for geom_angle 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: geom_bond 195s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 195s dmin = ciffile['_geom.bond_distance_min'] 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for i in __loop_range1: 195s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for j in __loop_range2: 195s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 195s continue 195s 195s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 195s 195s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 195s continue 195s 195s 195s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 195s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 195s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 195s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 195s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 195s 195s 195s 195s 195s 195s 195s Target id: _geom_hbond.distance_da 195s Found explicit loop category alias: g for geom_hbond 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: _atom_type_scat.dispersion_imag 195s Found explicit loop category alias: q for atom_type_scat 195s Target id: _geom_contact.distance 195s Found explicit loop category alias: c for geom_contact 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_site 195s Target id: geom_angle 195s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 195s dmin = ciffile['_geom.bond_distance_min'] 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for i in __loop_range1: 195s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for j in __loop_range2: 195s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 195s continue 195s 195s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 195s 195s d1 = numpy.linalg.norm( v1) 195s 195s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 195s continue 195s 195s 195s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 195s 195s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_model_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range3 = range(len(ciffile[__pycitems[0]])) 195s __loop_range3 = [a for a in __loop_range3 if a > j] 195s for k in __loop_range3: 195s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 195s continue 195s 195s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 195s 195s d2 = numpy.linalg.norm( v2) 195s 195s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 195s continue 195s 195s 195s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 195s 195s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 195s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 195s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 195s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 195s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 195s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 195s 195s 195s 195s 195s 195s 195s 195s 195s Target id: _cell.reciprocal_metric_tensor 195s Found explicit loop category alias: c for cell 195s Target id: _cell.reciprocal_vector_b 195s Found explicit loop category alias: c for cell 195s Target id: _atom_site.type_symbol 195s Target id: _atom_site_aniso.matrix_u 195s Found explicit loop category alias: a for atom_site_aniso 195s Target id: _exptl_crystal_face.hkl 195s Found explicit loop category alias: f for exptl_crystal_face 195s Target id: _atom_type.number_in_cell 195s Found explicit loop category alias: t for atom_type 195s Target id: _refln.a_meas 195s Target id: _refln.form_factor_table 195s Found explicit loop category alias: r for refln 195s Target id: _cell.vector_a 195s Target id: _model_site.adp_eigen_system 195s Target id: geom_torsion 195s Syntax error at position 1410, line 88342 token =, value = 195s Surrounding text: .atom_site_label_1 = m1.label 195s .atom_site_label_2 *= m2.label 195s .atom_site_label_3 = m3.label 195s 195s Syntax error in method for geom_torsion; leaving as is 195s ("", 'SyntaxError()') 195s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 195s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 195s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 195s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 195s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 195s tok = call_errorfunc(self.errorfunc, errtoken, self) 195s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 195s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 195s r = errorfunc(token) 195s ^^^^^^^^^^^^^^^^ 195s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 195s raise SyntaxError 195s None 195s Target id: _atom_sites_cartn_transform.mat_21 195s Target id: _cell.reciprocal_angle_alpha 195s Found explicit loop category alias: c for cell 195s Target id: _refln.f_squared_calc 195s Target id: _space_group_symop.seitz_matrix 195s Target id: _atom_sites_cartn_transform.matrix 195s Target id: model_site 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s Found category used as item tag: subscribing 195s Set sub_subject to atom_type 195s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 195s atomlist = list() 195s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_atom_site.label'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range1 = range(len(ciffile[__pycitems[0]])) 195s for __pi1 in __loop_range1: 195s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 195s 195s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 195s 195s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 195s 195s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 195s 195s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 195s 195s 195s molelist = list() 195s dmin = ciffile['_geom.bond_distance_min'] 195s m = 0 195s n = 0 195s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 195s if m1!=0: 195s continue 195s 195s m = drel_runtime.aug_add(m,1) 195s 195s n = drel_runtime.aug_add(n,1) 195s 195s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 195s 195s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 195s 195s while True: 195s connect = "no" 195s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 195s if m2!=m: 195s continue 195s 195s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 195s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 195s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 195s print('names in cat = %s' % repr(__pyallitems)) 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('names in cat -> %s' % repr(__pycitems)) 195s if len(__pycitems)==0: 195s __pydummy = ciffile['_space_group_symop.id'] 195s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 195s print('After category creation, names in cat ->' + repr(__pycitems)) 195s 195s __loop_range2 = range(len(ciffile[__pycitems[0]])) 195s for ns in __loop_range2: 195s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 195s bxyz,tran = Closest( axyz,a2,ciffile) 195s 195s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 195s 195s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 195s 195s 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 }"] 196s 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 }"] 196s 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 }"] 196s 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 }'] 196s 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 }'] 196s 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 }"] 196s 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 }'] 196s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 196s def AtomType (s,ciffile): 196s m = len( s) 196s n = 1 196s 196s if m>1 and s[1] not in '0123456789': 196s n = 2 196s 196s 196s if m>2 and s[2] in '+-': 196s n = 3 196s 196s 196s if m>3 and s[3] in '+-': 196s n = 4 196s 196s 196s AtomType = s[0:n] 196s 196s 196s return AtomType 196s 196s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 196s def SymLat (s,ciffile): 196s if s[0]==' ': 196s v = StarList([5,5,5]) 196s 196s else: 196s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 196s 196s SymLat = numpy.subtract(v,5) 196s 196s 196s return SymLat 196s 196s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 196s def SymKey (s,ciffile): 196s if s=='.': 196s n = 1 196s 196s else: 196s n = int( s[0]) 196s 196s SymKey = n 196s 196s 196s return SymKey 196s 196s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 196s def Closest (v,w,ciffile): 196s d = numpy.subtract(v,w) 196s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 196s 196s Closest = list( [drel_runtime.drel_add(v,t),t]) 196s 196s 196s return Closest 196s 196s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 196s def SeitzFromJones (j,ciffile): 196s joneschrs = "123456xyz/,+- " 196s 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') 196s 196s axis = 0 196s 196s sign = 1 196s 196s inum = 0 196s 196s for i in range(0,numpy.subtract(len( j),1)+1,1): 196s c = j[i] 196s if c not in joneschrs: 196s print( 'illegal char in symmetry xyz') 196s 196s 196s if c==' ': 196s continue 196s 196s 196s if c==',': 196s axis = drel_runtime.aug_add(axis,1) 196s inum = 0 196s 196s sign = 1 196s 196s 196s elif c=='+': 196s sign = drel_runtime.drel_dot(+1,1) 196s 196s elif c=='-': 196s sign = drel_runtime.drel_dot(-1,1) 196s 196s elif c=='x': 196s s[axis,0] = sign 196s 196s elif c=='y': 196s s[axis,1] = sign 196s 196s elif c=='z': 196s s[axis,2] = sign 196s 196s else: 196s if inum==0: 196s m = int( c) 196s 196s if inum==1 and c!='/': 196s print( 'illegal num in symmetry xyz') 196s 196s 196s if inum==2: 196s n = int( c) 196s if n==5: 196s print( 'illegal translation in symmetry xyz') 196s 196s 196s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 196s 196s sign = 1 196s 196s 196s 196s inum = drel_runtime.aug_add(inum,1) 196s 196s 196s 196s 196s 196s SeitzFromJones = s 196s 196s 196s return SeitzFromJones 197s . 197s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 197s def Symop (n,t,ciffile): 197s d = drel_runtime.drel_add(t,5) 197s 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])) 197s 197s 197s return Symop 197s 197s Set sub_subject to space_group_symop 197s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 197s def SymEquiv (c,x,ciffile): 197s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 197s 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)) 197s 197s 197s return SymEquiv 197s 197s CIF_CORE3.0.06 is a DDLm dictionary 197s Import mode All applied to following frames 197s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 197s TEMPL_ATTR1.4.08 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 197s COM_VAL1.4.05 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:[] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{} 197s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 198s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 198s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 198s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 198s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 198s Doing full dictionary initialisation 198s Target id: _geom_bond.distance 198s Found explicit loop category alias: b for geom_bond 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: _atom_sites_cartn_transform.mat_23 198s Target id: _refln.d_spacing 198s Target id: _atom_sites_cartn_transform.mat_22 198s Target id: _model_site.type_symbol 198s Target id: _refln.b_calc 198s Target id: _cell.vector_b 198s Target id: _diffrn_orient_refln.hkl 198s Found explicit loop category alias: a for diffrn_orient_refln 198s Target id: _diffrn_reflns.limit_min 198s Found explicit loop category alias: t for diffrn_reflns 198s Target id: _cell.reciprocal_angle_gamma 198s Found explicit loop category alias: c for cell 198s Target id: _cell.vector_c 198s Target id: _atom_sites_cartn_transform.mat_13 198s Target id: _atom_sites_fract_transform.matrix 198s Found explicit loop category alias: a for atom_sites_fract_transform 198s Target id: _space_group.crystal_system 198s Target id: _refln.f_squared_meas 198s Target id: _refine_diff.density_min 198s Target id: _atom_type_scat.hi_ang_fox_coeffs 198s Found explicit loop category alias: t for atom_type_scat 198s Target id: atom_type 198s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 198s typelist = list() 198s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_atom_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 198s if type not in typelist: 198s typelist = drel_runtime.aug_append(typelist,type) 198s 198s 198s 198s for type in copy(typelist): 198s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 198s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 198s 198s 198s 198s Target id: _diffrn_orient_matrix.ubij 198s Found explicit loop category alias: o for diffrn_orient_matrix 198s Target id: _space_group_symop.rt 198s Target id: _model_site.radius_contact 198s Found explicit loop category alias: m for model_site 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_type 198s Target id: _space_group_symop.t 198s Target id: _atom_sites_cartn_transform.vector 198s Target id: _refln.f_meas 198s Target id: _atom_sites_cartn_transform.mat_31 198s Target id: _cell.atomic_mass 198s Target id: _refln.f_calc 198s Target id: _refln.intensity_calc 198s Target id: _space_group_symop.id 198s Target id: _atom_sites_fract_transform.vector 198s Found explicit loop category alias: t for atom_sites_fract_transform 198s Target id: _reflns.limit_max 198s Found explicit loop category alias: t for reflns 198s Target id: _cell.volume 198s Found explicit loop category alias: c for cell 198s Target id: _model_site.cartn_xyz 198s Found explicit loop category alias: m for model_site 198s Target id: _cell.reciprocal_orthogonal_matrix 198s Target id: _atom_site.tensor_beta 198s Found explicit loop category alias: a for atom_site 198s Target id: _refine_ls.r_factor_all 198s Target id: _exptl_crystal.density_diffrn 198s Target id: _atom_site.cartn_xyz 198s Found explicit loop category alias: a for atom_site 198s Target id: _atom_sites_cartn_transform.mat_33 198s Target id: _diffrn_reflns_transf_matrix.tij 198s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 198s Target id: _atom_site.fract_xyz 198s Found explicit loop category alias: a for atom_site 198s Target id: _cell.convert_uiso_to_uij 198s Found explicit loop category alias: c for cell 198s Target id: geom_contact 198s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 198s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 198s 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_model_site.symop"][__pi2]!='1_555': 198s continue 198s 198s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 198s 198s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 198s 198s label = ciffile["_model_site.label"][__pi2] 198s 198s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_space_group_symop.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range3 = range(len(ciffile[__pycitems[0]])) 198s for ns in __loop_range3: 198s 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]) 198s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 198s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 198s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 198s tran = list( StarList([i,j,k])) 198s bxyz = drel_runtime.drel_add(axyz,tran) 198s 198s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 198s 198s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 198s 198s if dradc: 198s continue 198s 198s 198s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 198s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 198s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 198s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 198s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 198s 198s 198s 198s 198s 198s 198s 198s 198s 198s 198s 198s 198s Target id: _atom_site_aniso.type_symbol 198s Target id: _space_group.multiplicity 198s Target id: _atom_sites_cartn_transform.mat_11 198s Target id: _reflns_shell.d_res_limits 198s Found explicit loop category alias: s for reflns_shell 198s Target id: _cell_measurement_refln.hkl 198s Found explicit loop category alias: c for cell_measurement_refln 198s Target id: _cell.reciprocal_angle_beta 198s Found explicit loop category alias: c for cell 198s Target id: _refln.b_meas 198s Target id: _cell.orthogonal_matrix 198s Found explicit loop category alias: c for cell 198s Target id: _model_site.adp_matrix_beta 198s Found explicit loop category alias: m for model_site 198s Set sub_subject to atom_site 198s Set sub_subject to space_group_symop 198s Target id: _refln.hkl 198s Found explicit loop category alias: r for refln 198s Target id: _atom_type_scat.dispersion_real 198s Found explicit loop category alias: q for atom_type_scat 198s Target id: _geom_hbond.distance_ha 198s Found explicit loop category alias: g for geom_hbond 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: _display_colour.rgb 198s Found explicit loop category alias: c for display_colour 198s Target id: _cell.reciprocal_length_c 198s Target id: _refln.a_calc 198s Target id: _diffrn_reflns.limit_max 198s Found explicit loop category alias: t for diffrn_reflns 198s Target id: _cell.reciprocal_vector_a 198s Found explicit loop category alias: c for cell 198s Target id: _geom_hbond.distance_dh 198s Found explicit loop category alias: g for geom_hbond 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: _geom_angle.value 198s Found explicit loop category alias: a for geom_angle 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: geom_bond 198s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 198s dmin = ciffile['_geom.bond_distance_min'] 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for i in __loop_range1: 198s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for j in __loop_range2: 198s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 198s continue 198s 198s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 198s 198s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 198s continue 198s 198s 198s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 198s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 198s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 198s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 198s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 198s 198s 198s 198s 198s 198s 198s Target id: _geom_hbond.distance_da 198s Found explicit loop category alias: g for geom_hbond 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: _atom_type_scat.dispersion_imag 198s Found explicit loop category alias: q for atom_type_scat 198s Target id: _geom_contact.distance 198s Found explicit loop category alias: c for geom_contact 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_site 198s Target id: geom_angle 198s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 198s dmin = ciffile['_geom.bond_distance_min'] 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for i in __loop_range1: 198s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for j in __loop_range2: 198s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 198s continue 198s 198s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 198s 198s d1 = numpy.linalg.norm( v1) 198s 198s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 198s continue 198s 198s 198s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 198s 198s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_model_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range3 = range(len(ciffile[__pycitems[0]])) 198s __loop_range3 = [a for a in __loop_range3 if a > j] 198s for k in __loop_range3: 198s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 198s continue 198s 198s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 198s 198s d2 = numpy.linalg.norm( v2) 198s 198s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 198s continue 198s 198s 198s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 198s 198s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 198s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 198s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 198s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 198s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 198s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 198s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 198s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 198s 198s 198s 198s 198s 198s 198s 198s 198s Target id: _cell.reciprocal_metric_tensor 198s Found explicit loop category alias: c for cell 198s Target id: _cell.reciprocal_vector_b 198s Found explicit loop category alias: c for cell 198s Target id: _atom_site.type_symbol 198s Target id: _atom_site_aniso.matrix_u 198s Found explicit loop category alias: a for atom_site_aniso 198s Target id: _exptl_crystal_face.hkl 198s Found explicit loop category alias: f for exptl_crystal_face 198s Target id: _atom_type.number_in_cell 198s Found explicit loop category alias: t for atom_type 198s Target id: _refln.a_meas 198s Target id: _refln.form_factor_table 198s Found explicit loop category alias: r for refln 198s Target id: _cell.vector_a 198s Target id: _model_site.adp_eigen_system 198s Target id: geom_torsion 198s Syntax error at position 1410, line 94396 token =, value = 198s Surrounding text: .atom_site_label_1 = m1.label 198s .atom_site_label_2 *= m2.label 198s .atom_site_label_3 = m3.label 198s 198s Syntax error in method for geom_torsion; leaving as is 198s ("", 'SyntaxError()') 198s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 198s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 198s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 198s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 198s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 198s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 198s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 198s tok = call_errorfunc(self.errorfunc, errtoken, self) 198s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 198s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 198s r = errorfunc(token) 198s ^^^^^^^^^^^^^^^^ 198s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 198s raise SyntaxError 198s None 198s Target id: _atom_sites_cartn_transform.mat_21 198s Target id: _cell.reciprocal_angle_alpha 198s Found explicit loop category alias: c for cell 198s Target id: _refln.f_squared_calc 198s Target id: _space_group_symop.seitz_matrix 198s Target id: _atom_sites_cartn_transform.matrix 198s Target id: model_site 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_type 198s Found category used as item tag: subscribing 198s Set sub_subject to atom_type 198s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 198s atomlist = list() 198s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_atom_site.label'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 198s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 198s 198s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 198s 198s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 198s 198s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 198s 198s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 198s 198s 198s molelist = list() 198s dmin = ciffile['_geom.bond_distance_min'] 198s m = 0 198s n = 0 198s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 198s if m1!=0: 198s continue 198s 198s m = drel_runtime.aug_add(m,1) 198s 198s n = drel_runtime.aug_add(n,1) 198s 198s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 198s 198s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 198s 198s while True: 198s connect = "no" 198s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 198s if m2!=m: 198s continue 198s 198s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 198s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 198s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_space_group_symop.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for ns in __loop_range2: 198s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 198s bxyz,tran = Closest( axyz,a2,ciffile) 198s 198s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 198s 198s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 198s 198s 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 }"] 198s 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 }"] 198s 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 }"] 198s 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 }'] 198s 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 }'] 198s 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 }"] 198s 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 }'] 198s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 198s def AtomType (s,ciffile): 198s m = len( s) 198s n = 1 198s 198s if m>1 and s[1] not in '0123456789': 198s n = 2 198s 198s 198s if m>2 and s[2] in '+-': 198s n = 3 198s 198s 198s if m>3 and s[3] in '+-': 198s n = 4 198s 198s 198s AtomType = s[0:n] 198s 198s 198s return AtomType 198s 198s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 198s def SymLat (s,ciffile): 198s if s[0]==' ': 198s v = StarList([5,5,5]) 198s 198s else: 198s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 198s 198s SymLat = numpy.subtract(v,5) 198s 198s 198s return SymLat 198s 198s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 198s def SymKey (s,ciffile): 198s if s=='.': 198s n = 1 198s 198s else: 198s n = int( s[0]) 198s 198s SymKey = n 198s 198s 198s return SymKey 198s 198s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 198s def Closest (v,w,ciffile): 198s d = numpy.subtract(v,w) 198s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 198s 198s Closest = list( [drel_runtime.drel_add(v,t),t]) 198s 198s 198s return Closest 198s 198s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 198s def SeitzFromJones (j,ciffile): 198s joneschrs = "123456xyz/,+- " 198s 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') 198s 198s axis = 0 198s 198s sign = 1 198s 198s inum = 0 198s 198s for i in range(0,numpy.subtract(len( j),1)+1,1): 198s c = j[i] 198s if c not in joneschrs: 198s print( 'illegal char in symmetry xyz') 198s 198s 198s if c==' ': 198s continue 198s 198s 198s if c==',': 198s axis = drel_runtime.aug_add(axis,1) 198s inum = 0 198s 198s sign = 1 198s 198s 198s elif c=='+': 198s sign = drel_runtime.drel_dot(+1,1) 198s 198s elif c=='-': 198s sign = drel_runtime.drel_dot(-1,1) 198s 198s elif c=='x': 198s s[axis,0] = sign 198s 198s elif c=='y': 198s s[axis,1] = sign 198s 198s elif c=='z': 198s s[axis,2] = sign 198s 198s else: 198s if inum==0: 198s m = int( c) 198s 198s if inum==1 and c!='/': 198s print( 'illegal num in symmetry xyz') 198s 198s 198s if inum==2: 198s n = int( c) 198s if n==5: 198s print( 'illegal translation in symmetry xyz') 198s 198s 198s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 198s 198s sign = 1 198s 198s 198s 198s inum = drel_runtime.aug_add(inum,1) 198s 198s 198s 198s 198s 198s SeitzFromJones = s 198s 198s 198s return SeitzFromJones 198s 198s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 198s def Symop (n,t,ciffile): 198s d = drel_runtime.drel_add(t,5) 198s 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])) 198s 198s 198s return Symop 198s 198s Set sub_subject to space_group_symop 198s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 198s def SymEquiv (c,x,ciffile): 198s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 198s 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)) 198s 198s 198s return SymEquiv 198s 198s demo_dic0.1.1 is a DDLm dictionary 198s Import mode All applied to following frames 198s [] 198s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 198s Expansion list:{} 198s Expansion cat/obj values: {} 198s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 198s Doing full dictionary initialisation 198s Target id: _axis.vector[3] 198s Target id: _axis.offset_convention2 198s Target id: _diffrn_scan_axis.key 198s Target id: simple_data_axis 198s Set sub_subject to diffrn_scan 198s Set sub_subject to full_frame 198s Set sub_subject to diffrn_scan_simple 198s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 198s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_scan_array_data.scan_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 198s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 198s 198s frame_key = StarList([scan_id,one_frame_id]) 198s 198s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 198s 198s maxprec = 0 198s 198s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list.array_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 198s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 198s precedence = ciffile["_array_structure_list.precedence"][__pi2] 198s 198s maxprec = max( StarList([maxprec,precedence])) 198s 198s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range3 = range(len(ciffile[__pycitems[0]])) 198s for __pi3 in __loop_range3: 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 198s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 198s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 198s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 198s 198s 198s 198s 198s 198s 198s 198s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 198s __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')]}) 198s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 198s 198s 198s 198s 198s Target id: _scan_array_data.array_data 198s Found explicit loop category alias: sad for scan_array_data 198s Set sub_subject to diffrn_scan 198s Set sub_subject to diffrn_scan_frame 198s Set sub_subject to full_frame 198s Set sub_subject to array_data 198s Target id: _axis.vector_convention2 198s Target id: _diffrn_detector.number_of_elements 198s Found explicit loop category alias: dd for diffrn_detector 198s Target id: _simple_array_axis.offset_convention2 198s Found explicit loop category alias: saa for simple_array_axis 198s Target id: _array_structure_list.id 198s Target id: _full_frame.id 198s Target id: _diffrn_scan_frame.key 198s Target id: _diffrn_scan_simple.axis_id 198s Found explicit loop category alias: dss for diffrn_scan_simple 198s Target id: _diffrn_scan.frame_id_start 198s Found explicit loop category alias: ds for diffrn_scan 198s Target id: _axis.vector[2] 198s Target id: _full_frame.frame_id 198s Target id: diffrn_scan_simple_frames 198s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 198s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_scan_array_data.scan_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 198s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 198s __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)]]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 198s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 198s __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))])]}) 198s 198s 198s 198s 198s Target id: _diffrn_scan.number_of_scanned_axes 198s Found explicit loop category alias: ds for diffrn_scan 198s Target id: scan_array_data 198s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 198s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 198s 198s 198s 198s Target id: _diffrn_data_frame.key 198s Found explicit loop category alias: ddf for diffrn_data_frame 198s Target id: _simple_array_axis.vector_convention2 198s Found explicit loop category alias: saa for simple_array_axis 198s Target id: _axis.vector[1] 198s Target id: simple_array_axis 198s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 198s seen_sets = list() 198s seen_axes = list() 198s coupled_sets = list() 198s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range1 = range(len(ciffile[__pycitems[0]])) 198s for __pi1 in __loop_range1: 198s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 198s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 198s 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 198s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 198s 198s else: 198s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 198s 198s 198s 198s coupled_axes = list() 198s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 198s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 198s 198s 198s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_axis.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 198s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 198s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 198s 198s 198s 198s . 198s Target id: diffrn_scan_frame 198s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 198s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 198s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 198s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 198s 198s 198s 198s Target id: _diffrn_scan_simple_frames.id 198s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 198s Target id: _full_frame.scan_id 198s Target id: _array_structure_list_axis.id 198s Target id: _diffrn_detector_element.key 198s Target id: _diffrn_scan.number_of_detectors 198s Target id: _axis.key 198s Target id: _diffrn_data_frame.detector_element_key 198s Target id: _axis.vector 198s Target id: array_data 198s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 198s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 198s print('names in cat = %s' % repr(__pyallitems)) 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('names in cat -> %s' % repr(__pycitems)) 198s if len(__pycitems)==0: 198s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 198s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 198s print('After category creation, names in cat ->' + repr(__pycitems)) 198s 198s __loop_range2 = range(len(ciffile[__pycitems[0]])) 198s for __pi2 in __loop_range2: 198s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 198s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 198s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 198s 198s 198s 198s 198s Target id: _diffrn_detector_monolithic_element.key 198s Target id: _axis.offset 198s All recursive calls will set allow_defaults to False 198s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 198s Aliases for _diffrn_detector_monolithic.id: [] 198s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 198s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 198s Aliases for _diffrn_detector.number_of_elements: [] 198s Executing function for _diffrn_detector.number_of_elements: 198s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 198s Function passed variables 'adscq210-sn457' 198s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units'} 198s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 198s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 198s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 198s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 198s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 198s Turning [1] into string 198s 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']} 198s Set _diffrn_detector.number_of_elements to derived value [1] 198s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s Source dataname set: {'diffrn_id', 'gain_setting', 'id', 'description', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes'} 198s Target dataname set: {'id'} 198s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 198s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 198s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 198s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 200s 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']} 200s Fixing item order for ['_diffrn_detector_monolithic.id'] 200s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 200s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 200s CIF_CORE3.0.06 is a DDLm dictionary 200s Import mode All applied to following frames 200s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 200s TEMPL_ATTR1.4.08 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 200s COM_VAL1.4.05 is a DDLm dictionary 200s Import mode All applied to following frames 200s [] 200s Loopable cats:[] 200s Expansion list:{} 200s Expansion cat/obj values: {} 200s Keys for categories{} 200s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 200s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 200s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 201s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 201s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 201s Doing full dictionary initialisation 201s Target id: _geom_bond.distance 201s Found explicit loop category alias: b for geom_bond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _atom_sites_cartn_transform.mat_23 201s Target id: _refln.d_spacing 201s Target id: _atom_sites_cartn_transform.mat_22 201s Target id: _model_site.type_symbol 201s Target id: _refln.b_calc 201s Target id: _cell.vector_b 201s Target id: _diffrn_orient_refln.hkl 201s Found explicit loop category alias: a for diffrn_orient_refln 201s Target id: _diffrn_reflns.limit_min 201s Found explicit loop category alias: t for diffrn_reflns 201s Target id: _cell.reciprocal_angle_gamma 201s Found explicit loop category alias: c for cell 201s Target id: _cell.vector_c 201s Target id: _atom_sites_cartn_transform.mat_13 201s Target id: _atom_sites_fract_transform.matrix 201s Found explicit loop category alias: a for atom_sites_fract_transform 201s Target id: _space_group.crystal_system 201s Target id: _refln.f_squared_meas 201s Target id: _refine_diff.density_min 201s Target id: _atom_type_scat.hi_ang_fox_coeffs 201s Found explicit loop category alias: t for atom_type_scat 201s Target id: atom_type 201s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 201s typelist = list() 201s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_atom_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 201s if type not in typelist: 201s typelist = drel_runtime.aug_append(typelist,type) 201s 201s 201s 201s for type in copy(typelist): 201s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 201s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 201s 201s 201s 201s Target id: _diffrn_orient_matrix.ubij 201s Found explicit loop category alias: o for diffrn_orient_matrix 201s Target id: _space_group_symop.rt 201s Target id: _model_site.radius_contact 201s Found explicit loop category alias: m for model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s Target id: _space_group_symop.t 201s Target id: _atom_sites_cartn_transform.vector 201s Target id: _refln.f_meas 201s Target id: _atom_sites_cartn_transform.mat_31 201s Target id: _cell.atomic_mass 201s Target id: _refln.f_calc 201s Target id: _refln.intensity_calc 201s Target id: _space_group_symop.id 201s Target id: _atom_sites_fract_transform.vector 201s Found explicit loop category alias: t for atom_sites_fract_transform 201s Target id: _reflns.limit_max 201s Found explicit loop category alias: t for reflns 201s Target id: _cell.volume 201s Found explicit loop category alias: c for cell 201s Target id: _model_site.cartn_xyz 201s Found explicit loop category alias: m for model_site 201s Target id: _cell.reciprocal_orthogonal_matrix 201s Target id: _atom_site.tensor_beta 201s Found explicit loop category alias: a for atom_site 201s Target id: _refine_ls.r_factor_all 201s Target id: _exptl_crystal.density_diffrn 201s Target id: _atom_site.cartn_xyz 201s Found explicit loop category alias: a for atom_site 201s Target id: _atom_sites_cartn_transform.mat_33 201s Target id: _diffrn_reflns_transf_matrix.tij 201s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 201s Target id: _atom_site.fract_xyz 201s Found explicit loop category alias: a for atom_site 201s Target id: _cell.convert_uiso_to_uij 201s Found explicit loop category alias: c for cell 201s Target id: geom_contact 201s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 201s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 201s 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_model_site.symop"][__pi2]!='1_555': 201s continue 201s 201s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 201s 201s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 201s 201s label = ciffile["_model_site.label"][__pi2] 201s 201s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_space_group_symop.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s for ns in __loop_range3: 201s 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]) 201s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 201s tran = list( StarList([i,j,k])) 201s bxyz = drel_runtime.drel_add(axyz,tran) 201s 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 201s 201s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 201s 201s if dradc: 201s continue 201s 201s 201s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 201s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 201s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 201s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 201s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s 201s Target id: _atom_site_aniso.type_symbol 201s Target id: _space_group.multiplicity 201s Target id: _atom_sites_cartn_transform.mat_11 201s Target id: _reflns_shell.d_res_limits 201s Found explicit loop category alias: s for reflns_shell 201s Target id: _cell_measurement_refln.hkl 201s Found explicit loop category alias: c for cell_measurement_refln 201s Target id: _cell.reciprocal_angle_beta 201s Found explicit loop category alias: c for cell 201s Target id: _refln.b_meas 201s Target id: _cell.orthogonal_matrix 201s Found explicit loop category alias: c for cell 201s Target id: _model_site.adp_matrix_beta 201s Found explicit loop category alias: m for model_site 201s Set sub_subject to atom_site 201s Set sub_subject to space_group_symop 201s Target id: _refln.hkl 201s Found explicit loop category alias: r for refln 201s Target id: _atom_type_scat.dispersion_real 201s Found explicit loop category alias: q for atom_type_scat 201s Target id: _geom_hbond.distance_ha 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _display_colour.rgb 201s Found explicit loop category alias: c for display_colour 201s Target id: _cell.reciprocal_length_c 201s Target id: _refln.a_calc 201s Target id: _diffrn_reflns.limit_max 201s Found explicit loop category alias: t for diffrn_reflns 201s Target id: _cell.reciprocal_vector_a 201s Found explicit loop category alias: c for cell 201s Target id: _geom_hbond.distance_dh 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _geom_angle.value 201s Found explicit loop category alias: a for geom_angle 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: geom_bond 201s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 201s dmin = ciffile['_geom.bond_distance_min'] 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for i in __loop_range1: 201s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for j in __loop_range2: 201s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 201s continue 201s 201s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 201s 201s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 201s continue 201s 201s 201s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 201s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 201s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 201s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 201s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 201s 201s 201s 201s 201s 201s 201s Target id: _geom_hbond.distance_da 201s Found explicit loop category alias: g for geom_hbond 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: _atom_type_scat.dispersion_imag 201s Found explicit loop category alias: q for atom_type_scat 201s Target id: _geom_contact.distance 201s Found explicit loop category alias: c for geom_contact 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_site 201s Target id: geom_angle 201s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 201s dmin = ciffile['_geom.bond_distance_min'] 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for i in __loop_range1: 201s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for j in __loop_range2: 201s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 201s continue 201s 201s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 201s 201s d1 = numpy.linalg.norm( v1) 201s 201s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 201s continue 201s 201s 201s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 201s 201s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_model_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s __loop_range3 = [a for a in __loop_range3 if a > j] 201s for k in __loop_range3: 201s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 201s continue 201s 201s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 201s 201s d2 = numpy.linalg.norm( v2) 201s 201s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 201s continue 201s 201s 201s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 201s 201s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 201s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 201s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 201s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 201s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 201s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 201s 201s 201s 201s 201s 201s 201s 201s 201s Target id: _cell.reciprocal_metric_tensor 201s Found explicit loop category alias: c for cell 201s Target id: _cell.reciprocal_vector_b 201s Found explicit loop category alias: c for cell 201s Target id: _atom_site.type_symbol 201s Target id: _atom_site_aniso.matrix_u 201s Found explicit loop category alias: a for atom_site_aniso 201s Target id: _exptl_crystal_face.hkl 201s Found explicit loop category alias: f for exptl_crystal_face 201s Target id: _atom_type.number_in_cell 201s Found explicit loop category alias: t for atom_type 201s Target id: _refln.a_meas 201s Target id: _refln.form_factor_table 201s Found explicit loop category alias: r for refln 201s Target id: _cell.vector_a 201s Target id: _model_site.adp_eigen_system 201s Target id: geom_torsion 201s Syntax error at position 1410, line 101117 token =, value = 201s Surrounding text: .atom_site_label_1 = m1.label 201s .atom_site_label_2 *= m2.label 201s .atom_site_label_3 = m3.label 201s 201s Syntax error in method for geom_torsion; leaving as is 201s ("", 'SyntaxError()') 201s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 201s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 201s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 201s tok = call_errorfunc(self.errorfunc, errtoken, self) 201s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 201s r = errorfunc(token) 201s ^^^^^^^^^^^^^^^^ 201s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 201s raise SyntaxError 201s None 201s Target id: _atom_sites_cartn_transform.mat_21 201s Target id: _cell.reciprocal_angle_alpha 201s Found explicit loop category alias: c for cell 201s Target id: _refln.f_squared_calc 201s Target id: _space_group_symop.seitz_matrix 201s Target id: _atom_sites_cartn_transform.matrix 201s Target id: model_site 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s Found category used as item tag: subscribing 201s Set sub_subject to atom_type 201s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 201s atomlist = list() 201s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_atom_site.label'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 201s 201s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 201s 201s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 201s 201s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 201s 201s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 201s 201s 201s molelist = list() 201s dmin = ciffile['_geom.bond_distance_min'] 201s m = 0 201s n = 0 201s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 201s if m1!=0: 201s continue 201s 201s m = drel_runtime.aug_add(m,1) 201s 201s n = drel_runtime.aug_add(n,1) 201s 201s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 201s 201s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 201s 201s while True: 201s connect = "no" 201s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 201s if m2!=m: 201s continue 201s 201s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 201s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 201s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_space_group_symop.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for ns in __loop_range2: 201s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 201s bxyz,tran = Closest( axyz,a2,ciffile) 201s 201s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 201s 201s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 201s 201s 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 }"] 201s 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 }"] 201s 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 }"] 201s 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 }'] 201s 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 }'] 201s 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 }"] 201s 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 }'] 201s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 201s def AtomType (s,ciffile): 201s m = len( s) 201s n = 1 201s 201s if m>1 and s[1] not in '0123456789': 201s n = 2 201s 201s 201s if m>2 and s[2] in '+-': 201s n = 3 201s 201s 201s if m>3 and s[3] in '+-': 201s n = 4 201s 201s 201s AtomType = s[0:n] 201s 201s 201s return AtomType 201s 201s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 201s def SymLat (s,ciffile): 201s if s[0]==' ': 201s v = StarList([5,5,5]) 201s 201s else: 201s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 201s 201s SymLat = numpy.subtract(v,5) 201s 201s 201s return SymLat 201s 201s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 201s def SymKey (s,ciffile): 201s if s=='.': 201s n = 1 201s 201s else: 201s n = int( s[0]) 201s 201s SymKey = n 201s 201s 201s return SymKey 201s 201s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 201s def Closest (v,w,ciffile): 201s d = numpy.subtract(v,w) 201s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 201s 201s Closest = list( [drel_runtime.drel_add(v,t),t]) 201s 201s 201s return Closest 201s 201s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 201s def SeitzFromJones (j,ciffile): 201s joneschrs = "123456xyz/,+- " 201s 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') 201s 201s axis = 0 201s 201s sign = 1 201s 201s inum = 0 201s 201s for i in range(0,numpy.subtract(len( j),1)+1,1): 201s c = j[i] 201s if c not in joneschrs: 201s print( 'illegal char in symmetry xyz') 201s 201s 201s if c==' ': 201s continue 201s 201s 201s if c==',': 201s axis = drel_runtime.aug_add(axis,1) 201s inum = 0 201s 201s sign = 1 201s 201s 201s elif c=='+': 201s sign = drel_runtime.drel_dot(+1,1) 201s 201s elif c=='-': 201s sign = drel_runtime.drel_dot(-1,1) 201s 201s elif c=='x': 201s s[axis,0] = sign 201s 201s elif c=='y': 201s s[axis,1] = sign 201s 201s elif c=='z': 201s s[axis,2] = sign 201s 201s else: 201s if inum==0: 201s m = int( c) 201s 201s if inum==1 and c!='/': 201s print( 'illegal num in symmetry xyz') 201s 201s 201s if inum==2: 201s n = int( c) 201s if n==5: 201s print( 'illegal translation in symmetry xyz') 201s 201s 201s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 201s 201s sign = 1 201s 201s 201s 201s inum = drel_runtime.aug_add(inum,1) 201s 201s 201s 201s 201s 201s SeitzFromJones = s 201s 201s 201s return SeitzFromJones 201s 201s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 201s def Symop (n,t,ciffile): 201s d = drel_runtime.drel_add(t,5) 201s 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])) 201s 201s 201s return Symop 201s 201s Set sub_subject to space_group_symop 201s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 201s def SymEquiv (c,x,ciffile): 201s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 201s 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)) 201s 201s 201s return SymEquiv 201s 201s demo_dic0.1.1 is a DDLm dictionary 201s Import mode All applied to following frames 201s [] 201s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 201s Expansion list:{} 201s Expansion cat/obj values: {} 201s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 201s Doing full dictionary initialisation 201s Target id: _axis.vector[3] 201s Target id: _axis.offset_convention2 201s Target id: _diffrn_scan_axis.key 201s Target id: simple_data_axis 201s Set sub_subject to diffrn_scan 201s Set sub_subject to full_frame 201s Set sub_subject to diffrn_scan_simple 201s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 201s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_scan_array_data.scan_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 201s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 201s 201s frame_key = StarList([scan_id,one_frame_id]) 201s 201s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 201s 201s maxprec = 0 201s 201s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list.array_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 201s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 201s precedence = ciffile["_array_structure_list.precedence"][__pi2] 201s 201s maxprec = max( StarList([maxprec,precedence])) 201s 201s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range3 = range(len(ciffile[__pycitems[0]])) 201s for __pi3 in __loop_range3: 201s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 201s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 201s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 201s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 201s 201s 201s 201s 201s 201s 201s 201s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 201s __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')]}) 201s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 201s 201s 201s 201s 201s Target id: _scan_array_data.array_data 201s Found explicit loop category alias: sad for scan_array_data 201s Set sub_subject to diffrn_scan 201s Set sub_subject to diffrn_scan_frame 201s Set sub_subject to full_frame 201s Set sub_subject to array_data 201s Target id: _axis.vector_convention2 201s Target id: _diffrn_detector.number_of_elements 201s Found explicit loop category alias: dd for diffrn_detector 201s Target id: _simple_array_axis.offset_convention2 201s Found explicit loop category alias: saa for simple_array_axis 201s Target id: _array_structure_list.id 201s Target id: _full_frame.id 201s Target id: _diffrn_scan_frame.key 201s Target id: _diffrn_scan_simple.axis_id 201s Found explicit loop category alias: dss for diffrn_scan_simple 201s Target id: _diffrn_scan.frame_id_start 201s Found explicit loop category alias: ds for diffrn_scan 201s Target id: _axis.vector[2] 201s Target id: _full_frame.frame_id 201s Target id: diffrn_scan_simple_frames 201s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 201s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_scan_array_data.scan_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 201s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 201s __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)]]}) 201s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 201s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 201s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 201s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 201s __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))])]}) 201s 201s 201s 201s 201s Target id: _diffrn_scan.number_of_scanned_axes 201s Found explicit loop category alias: ds for diffrn_scan 201s Target id: scan_array_data 201s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 201s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 201s 201s 201s 201s Target id: _diffrn_data_frame.key 201s Found explicit loop category alias: ddf for diffrn_data_frame 201s Target id: _simple_array_axis.vector_convention2 201s Found explicit loop category alias: saa for simple_array_axis 201s Target id: _axis.vector[1] 201s Target id: simple_array_axis 201s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 201s seen_sets = list() 201s seen_axes = list() 201s coupled_sets = list() 201s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range1 = range(len(ciffile[__pycitems[0]])) 201s for __pi1 in __loop_range1: 201s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 201s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 201s 201s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 201s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 201s 201s else: 201s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 201s 201s 201s 201s coupled_axes = list() 201s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 201s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 201s 201s 201s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_axis.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 201s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 201s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 201s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 201s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 201s 201s 201s 201s 201s Target id: diffrn_scan_frame 201s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 201s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 201s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 201s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 201s 201s 201s 201s Target id: _diffrn_scan_simple_frames.id 201s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 201s Target id: _full_frame.scan_id 201s Target id: _array_structure_list_axis.id 201s Target id: _diffrn_detector_element.key 201s Target id: _diffrn_scan.number_of_detectors 201s Target id: _axis.key 201s Target id: _diffrn_data_frame.detector_element_key 201s Target id: _axis.vector 201s Target id: array_data 201s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 201s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 201s print('names in cat = %s' % repr(__pyallitems)) 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('names in cat -> %s' % repr(__pycitems)) 201s if len(__pycitems)==0: 201s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 201s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 201s print('After category creation, names in cat ->' + repr(__pycitems)) 201s 201s __loop_range2 = range(len(ciffile[__pycitems[0]])) 201s for __pi2 in __loop_range2: 201s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 201s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 201s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 201s 201s 201s 201s 201s Target id: _diffrn_detector_monolithic_element.key 201s Target id: _axis.offset 201s All recursive calls will set allow_defaults to False 201s Recursion watch: call stack: ['_full_frame.id'] 201s Aliases for _full_frame.id: [] 201s **Now constructing category full_frame using DDLm attributes** 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 201s Aliases for _diffrn_data_frame.detector_element_key: [] 201s Executing function for _diffrn_data_frame.detector_element_key: 201s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 201s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 201s Function passed variables 'element1' 'adscq210-sn457' 201s Function passed variables 'element1' 'adscq210-sn457' 201s Function passed variables 'element1' 'adscq210-sn457' 201s Function passed variables 'element1' 'adscq210-sn457' 201s Function passed variables 'element1' 'adscq210-sn457' 201s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 201s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 201s _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']] 201s 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']} 201s 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']] 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 201s Aliases for _diffrn_detector_monolithic_element.key: [] 201s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 201s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 201s Aliases for _diffrn_detector_monolithic.id: [] 201s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 201s Aliases for _diffrn_detector.number_of_elements: [] 201s Executing function for _diffrn_detector.number_of_elements: 201s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 201s Function passed variables 'adscq210-sn457' 201s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units'} 201s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 201s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 201s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 201s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 201s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 201s Turning [1] into string 201s 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']} 201s Set _diffrn_detector.number_of_elements to derived value [1] 201s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s Source dataname set: {'diffrn_id', 'gain_setting', 'id', 'description', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes'} 201s Target dataname set: {'id'} 201s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 201s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s 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']} 201s Fixing item order for ['_diffrn_detector_monolithic.id'] 201s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 201s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 201s Aliases for _diffrn_detector_element.key: [] 201s Executing function for _diffrn_detector_element.key: 201s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 201s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 201s Function passed variables 'element1' 'adscq210-sn457' 201s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 201s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 201s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s 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']} 201s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s Source dataname set: {'reference_center_slow', 'key', 'id', 'reference_center_fast', 'detector_id', 'reference_center_units'} 201s Target dataname set: {'id', 'detector_id', 'key'} 201s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 201s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 201s Source dataname set: {'id'} 201s Target dataname set: {'id', 'detector_id', 'key'} 201s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 201s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s 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']} 201s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 201s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s 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']} 201s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 201s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 201s 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']} 201s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 201s **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']} 201s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 201s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 201s Aliases for _diffrn_data_frame.key: [] 201s Executing function for _diffrn_data_frame.key: 201s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 201s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 201s Function passed variables 'scan1' 'frame1' 201s Function passed variables 'scan1' 'frame2' 201s Function passed variables 'scan1' 'frame3' 201s Function passed variables 'scan1' 'frame4' 201s Function passed variables 'scan1' 'frame5' 201s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 201s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 201s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s 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']} 201s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 201s Source dataname set: {'detector_element_id', 'key', 'details', 'center_units', 'detector_element_key', 'id', 'scan_id', 'array_section_id', 'center_fast', 'center_slow', 'array_id', 'detector_id', 'binary_id'} 201s Target dataname set: {'detector_element_id', 'id', 'frame_id', 'detector_element_key', 'scan_id', 'array_id', 'binary_id'} 201s Projecting through following datanames from diffrn_data_frame to full_frame{'detector_element_id', 'scan_id', 'array_id', 'binary_id'} 201s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 201s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 201s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 201s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 201s Source dataname set: {'id', 'detector_id', 'key'} 201s Target dataname set: {'detector_element_id', 'id', 'frame_id', 'detector_element_key', 'scan_id', 'array_id', 'binary_id'} 201s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 201s Adding _full_frame.id, found pre-existing names: [] 201s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s 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']} 201s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 201s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _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']] 201s 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']} 201s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 201s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 201s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 201s 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.detector_element_id']} 201s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.id', '_full_frame.detector_element_key'] 201s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 201s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 203s 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.detector_element_id', '_full_frame.scan_id']}. 203s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.id', '_full_frame.scan_id', '_full_frame.detector_element_key'] 203s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 203s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 203s 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.detector_element_id', '_full_frame.scan_id', '_full_frame.array_id']} 203s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.id', '_full_frame.array_id', '_full_frame.scan_id', '_full_frame.detector_element_key'] 203s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 203s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 203s 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.detector_element_id', '_full_frame.scan_id', '_full_frame.array_id', '_full_frame.binary_id']} 203s Fixing item order for ['_full_frame.id'] 203s **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.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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.binary_id': ['1', '2', '3', '4', '5']} 203s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 203s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 203s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 203s CIF_CORE3.0.06 is a DDLm dictionary 203s Import mode All applied to following frames 203s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 203s TEMPL_ATTR1.4.08 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 203s COM_VAL1.4.05 is a DDLm dictionary 203s Import mode All applied to following frames 203s [] 203s Loopable cats:[] 203s Expansion list:{} 203s Expansion cat/obj values: {} 203s Keys for categories{} 203s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 203s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 203s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 203s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 204s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 204s Doing full dictionary initialisation 204s Target id: _geom_bond.distance 204s Found explicit loop category alias: b for geom_bond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _atom_sites_cartn_transform.mat_23 204s Target id: _refln.d_spacing 204s Target id: _atom_sites_cartn_transform.mat_22 204s Target id: _model_site.type_symbol 204s Target id: _refln.b_calc 204s Target id: _cell.vector_b 204s Target id: _diffrn_orient_refln.hkl 204s Found explicit loop category alias: a for diffrn_orient_refln 204s Target id: _diffrn_reflns.limit_min 204s Found explicit loop category alias: t for diffrn_reflns 204s Target id: _cell.reciprocal_angle_gamma 204s Found explicit loop category alias: c for cell 204s Target id: _cell.vector_c 204s Target id: _atom_sites_cartn_transform.mat_13 204s Target id: _atom_sites_fract_transform.matrix 204s Found explicit loop category alias: a for atom_sites_fract_transform 204s Target id: _space_group.crystal_system 204s Target id: _refln.f_squared_meas 204s Target id: _refine_diff.density_min 204s Target id: _atom_type_scat.hi_ang_fox_coeffs 204s Found explicit loop category alias: t for atom_type_scat 204s Target id: atom_type 204s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 204s typelist = list() 204s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_atom_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 204s if type not in typelist: 204s typelist = drel_runtime.aug_append(typelist,type) 204s 204s 204s 204s for type in copy(typelist): 204s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 204s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 204s 204s 204s 204s Target id: _diffrn_orient_matrix.ubij 204s Found explicit loop category alias: o for diffrn_orient_matrix 204s Target id: _space_group_symop.rt 204s Target id: _model_site.radius_contact 204s Found explicit loop category alias: m for model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s Target id: _space_group_symop.t 204s Target id: _atom_sites_cartn_transform.vector 204s Target id: _refln.f_meas 204s Target id: _atom_sites_cartn_transform.mat_31 204s Target id: _cell.atomic_mass 204s Target id: _refln.f_calc 204s Target id: _refln.intensity_calc 204s Target id: _space_group_symop.id 204s Target id: _atom_sites_fract_transform.vector 204s Found explicit loop category alias: t for atom_sites_fract_transform 204s Target id: _reflns.limit_max 204s Found explicit loop category alias: t for reflns 204s Target id: _cell.volume 204s Found explicit loop category alias: c for cell 204s Target id: _model_site.cartn_xyz 204s Found explicit loop category alias: m for model_site 204s Target id: _cell.reciprocal_orthogonal_matrix 204s Target id: _atom_site.tensor_beta 204s Found explicit loop category alias: a for atom_site 204s Target id: _refine_ls.r_factor_all 204s Target id: _exptl_crystal.density_diffrn 204s Target id: _atom_site.cartn_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _atom_sites_cartn_transform.mat_33 204s Target id: _diffrn_reflns_transf_matrix.tij 204s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 204s Target id: _atom_site.fract_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _cell.convert_uiso_to_uij 204s Found explicit loop category alias: c for cell 204s Target id: geom_contact 204s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 204s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 204s 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for __pi2 in __loop_range2: 204s if ciffile["_model_site.symop"][__pi2]!='1_555': 204s continue 204s 204s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 204s 204s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 204s 204s label = ciffile["_model_site.label"][__pi2] 204s 204s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_space_group_symop.id'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range3 = range(len(ciffile[__pycitems[0]])) 204s for ns in __loop_range3: 204s 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]) 204s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 204s tran = list( StarList([i,j,k])) 204s bxyz = drel_runtime.drel_add(axyz,tran) 204s 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 204s 204s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 204s 204s if dradc: 204s continue 204s 204s 204s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 204s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 204s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 204s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 204s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s 204s Target id: _atom_site_aniso.type_symbol 204s Target id: _space_group.multiplicity 204s Target id: _atom_sites_cartn_transform.mat_11 204s Target id: _reflns_shell.d_res_limits 204s Found explicit loop category alias: s for reflns_shell 204s Target id: _cell_measurement_refln.hkl 204s Found explicit loop category alias: c for cell_measurement_refln 204s Target id: _cell.reciprocal_angle_beta 204s Found explicit loop category alias: c for cell 204s Target id: _refln.b_meas 204s Target id: _cell.orthogonal_matrix 204s Found explicit loop category alias: c for cell 204s Target id: _model_site.adp_matrix_beta 204s Found explicit loop category alias: m for model_site 204s Set sub_subject to atom_site 204s Set sub_subject to space_group_symop 204s Target id: _refln.hkl 204s Found explicit loop category alias: r for refln 204s Target id: _atom_type_scat.dispersion_real 204s Found explicit loop category alias: q for atom_type_scat 204s Target id: _geom_hbond.distance_ha 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _display_colour.rgb 204s Found explicit loop category alias: c for display_colour 204s Target id: _cell.reciprocal_length_c 204s Target id: _refln.a_calc 204s Target id: _diffrn_reflns.limit_max 204s Found explicit loop category alias: t for diffrn_reflns 204s Target id: _cell.reciprocal_vector_a 204s Found explicit loop category alias: c for cell 204s Target id: _geom_hbond.distance_dh 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _geom_angle.value 204s Found explicit loop category alias: a for geom_angle 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: geom_bond 204s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 204s dmin = ciffile['_geom.bond_distance_min'] 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for i in __loop_range1: 204s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for j in __loop_range2: 204s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 204s continue 204s 204s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 204s 204s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 204s continue 204s 204s 204s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 204s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 204s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 204s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 204s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 204s 204s 204s 204s 204s 204s 204s Target id: _geom_hbond.distance_da 204s Found explicit loop category alias: g for geom_hbond 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _atom_type_scat.dispersion_imag 204s Found explicit loop category alias: q for atom_type_scat 204s Target id: _geom_contact.distance 204s Found explicit loop category alias: c for geom_contact 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: geom_angle 204s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 204s dmin = ciffile['_geom.bond_distance_min'] 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for i in __loop_range1: 204s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for j in __loop_range2: 204s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 204s continue 204s 204s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 204s 204s d1 = numpy.linalg.norm( v1) 204s 204s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 204s continue 204s 204s 204s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 204s 204s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_model_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range3 = range(len(ciffile[__pycitems[0]])) 204s __loop_range3 = [a for a in __loop_range3 if a > j] 204s for k in __loop_range3: 204s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 204s continue 204s 204s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 204s 204s d2 = numpy.linalg.norm( v2) 204s 204s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 204s continue 204s 204s 204s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 204s 204s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 204s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 204s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 204s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 204s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 204s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 204s 204s 204s 204s 204s 204s 204s 204s 204s Target id: _cell.reciprocal_metric_tensor 204s Found explicit loop category alias: c for cell 204s Target id: _cell.reciprocal_vector_b 204s Found explicit loop category alias: c for cell 204s Target id: _atom_site.type_symbol 204s Target id: _atom_site_aniso.matrix_u 204s Found explicit loop category alias: a for atom_site_aniso 204s Target id: _exptl_crystal_face.hkl 204s Found explicit loop category alias: f for exptl_crystal_face 204s Target id: _atom_type.number_in_cell 204s Found explicit loop category alias: t for atom_type 204s Target id: _refln.a_meas 204s Target id: _refln.form_factor_table 204s Found explicit loop category alias: r for refln 204s Target id: _cell.vector_a 204s Target id: _model_site.adp_eigen_system 204s Target id: geom_torsion 204s Syntax error at position 1410, line 107838 token =, value = 204s Surrounding text: .atom_site_label_1 = m1.label 204s .atom_site_label_2 *= m2.label 204s .atom_site_label_3 = m3.label 204s 204s Syntax error in method for geom_torsion; leaving as is 204s ("", 'SyntaxError()') 204s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 204s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 204s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 204s tok = call_errorfunc(self.errorfunc, errtoken, self) 204s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 204s r = errorfunc(token) 204s ^^^^^^^^^^^^^^^^ 204s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 204s raise SyntaxError 204s None 204s Target id: _atom_sites_cartn_transform.mat_21 204s Target id: _cell.reciprocal_angle_alpha 204s Found explicit loop category alias: c for cell 204s Target id: _refln.f_squared_calc 204s Target id: _space_group_symop.seitz_matrix 204s Target id: _atom_sites_cartn_transform.matrix 204s Target id: model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type 204s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 204s atomlist = list() 204s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_atom_site.label'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range1 = range(len(ciffile[__pycitems[0]])) 204s for __pi1 in __loop_range1: 204s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 204s 204s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 204s 204s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 204s 204s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 204s 204s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 204s 204s 204s molelist = list() 204s dmin = ciffile['_geom.bond_distance_min'] 204s m = 0 204s n = 0 204s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 204s if m1!=0: 204s continue 204s 204s m = drel_runtime.aug_add(m,1) 204s 204s n = drel_runtime.aug_add(n,1) 204s 204s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 204s 204s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 204s 204s while True: 204s connect = "no" 204s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 204s if m2!=m: 204s continue 204s 204s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 204s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 204s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 204s print('names in cat = %s' % repr(__pyallitems)) 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('names in cat -> %s' % repr(__pycitems)) 204s if len(__pycitems)==0: 204s __pydummy = ciffile['_space_group_symop.id'] 204s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 204s print('After category creation, names in cat ->' + repr(__pycitems)) 204s 204s __loop_range2 = range(len(ciffile[__pycitems[0]])) 204s for ns in __loop_range2: 204s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 204s bxyz,tran = Closest( axyz,a2,ciffile) 204s 204s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 204s 204s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 204s 204s 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 }"] 204s 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 }"] 204s 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 }"] 204s 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 }'] 204s 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 }'] 204s 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 }"] 204s 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 }'] 204s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 204s def AtomType (s,ciffile): 204s m = len( s) 204s n = 1 204s 204s if m>1 and s[1] not in '0123456789': 204s n = 2 204s 204s 204s if m>2 and s[2] in '+-': 204s n = 3 204s 204s 204s if m>3 and s[3] in '+-': 204s n = 4 204s 204s 204s AtomType = s[0:n] 204s 204s 204s return AtomType 204s 204s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 204s def SymLat (s,ciffile): 204s if s[0]==' ': 204s v = StarList([5,5,5]) 204s 204s else: 204s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 204s 204s SymLat = numpy.subtract(v,5) 204s 204s 204s return SymLat 204s 204s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 204s def SymKey (s,ciffile): 204s if s=='.': 204s n = 1 204s 204s else: 204s n = int( s[0]) 204s 204s SymKey = n 204s 204s 204s return SymKey 204s 204s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 204s def Closest (v,w,ciffile): 204s d = numpy.subtract(v,w) 204s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 204s 204s Closest = list( [drel_runtime.drel_add(v,t),t]) 204s 204s 204s return Closest 204s 204s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 204s def SeitzFromJones (j,ciffile): 204s joneschrs = "123456xyz/,+- " 204s 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') 204s 204s axis = 0 204s 204s sign = 1 204s 204s inum = 0 204s 204s for i in range(0,numpy.subtract(len( j),1)+1,1): 204s c = j[i] 204s if c not in joneschrs: 204s print( 'illegal char in symmetry xyz') 204s 204s 204s if c==' ': 204s continue 204s 204s 204s if c==',': 204s axis = drel_runtime.aug_add(axis,1) 204s inum = 0 204s 204s sign = 1 204s 204s 204s elif c=='+': 204s sign = drel_runtime.drel_dot(+1,1) 204s 204s elif c=='-': 204s sign = drel_runtime.drel_dot(-1,1) 204s 204s elif c=='x': 204s s[axis,0] = sign 204s 204s elif c=='y': 204s s[axis,1] = sign 204s 204s elif c=='z': 204s s[axis,2] = sign 204s 204s else: 204s if inum==0: 204s m = int( c) 204s 204s if inum==1 and c!='/': 204s print( 'illegal num in symmetry xyz') 204s 204s 204s if inum==2: 204s n = int( c) 204s if n==5: 204s print( 'illegal translation in symmetry xyz') 204s 204s 204s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 204s 204s sign = 1 204s 204s 204s 204s inum = drel_runtime.aug_add(inum,1) 204s 204s 204s 204s 204s 204s SeitzFromJones = s 204s 204s 204s return SeitzFromJones 206s . 206s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 206s def Symop (n,t,ciffile): 206s d = drel_runtime.drel_add(t,5) 206s 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])) 206s 206s 206s return Symop 206s 206s Set sub_subject to space_group_symop 206s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 206s def SymEquiv (c,x,ciffile): 206s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 206s 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)) 206s 206s 206s return SymEquiv 206s 206s CIF_CORE3.0.06 is a DDLm dictionary 206s Import mode All applied to following frames 206s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 206s TEMPL_ATTR1.4.08 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 206s COM_VAL1.4.05 is a DDLm dictionary 206s Import mode All applied to following frames 206s [] 206s Loopable cats:[] 206s Expansion list:{} 206s Expansion cat/obj values: {} 206s Keys for categories{} 206s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 206s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 206s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 206s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 206s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 206s Doing full dictionary initialisation 206s Target id: _geom_bond.distance 206s Found explicit loop category alias: b for geom_bond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _atom_sites_cartn_transform.mat_23 206s Target id: _refln.d_spacing 206s Target id: _atom_sites_cartn_transform.mat_22 206s Target id: _model_site.type_symbol 206s Target id: _refln.b_calc 206s Target id: _cell.vector_b 206s Target id: _diffrn_orient_refln.hkl 206s Found explicit loop category alias: a for diffrn_orient_refln 206s Target id: _diffrn_reflns.limit_min 206s Found explicit loop category alias: t for diffrn_reflns 206s Target id: _cell.reciprocal_angle_gamma 206s Found explicit loop category alias: c for cell 206s Target id: _cell.vector_c 206s Target id: _atom_sites_cartn_transform.mat_13 206s Target id: _atom_sites_fract_transform.matrix 206s Found explicit loop category alias: a for atom_sites_fract_transform 206s Target id: _space_group.crystal_system 206s Target id: _refln.f_squared_meas 206s Target id: _refine_diff.density_min 206s Target id: _atom_type_scat.hi_ang_fox_coeffs 206s Found explicit loop category alias: t for atom_type_scat 206s Target id: atom_type 206s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 206s typelist = list() 206s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 206s if type not in typelist: 206s typelist = drel_runtime.aug_append(typelist,type) 206s 206s 206s 206s for type in copy(typelist): 206s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 206s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 206s 206s 206s 206s Target id: _diffrn_orient_matrix.ubij 206s Found explicit loop category alias: o for diffrn_orient_matrix 206s Target id: _space_group_symop.rt 206s Target id: _model_site.radius_contact 206s Found explicit loop category alias: m for model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Target id: _space_group_symop.t 206s Target id: _atom_sites_cartn_transform.vector 206s Target id: _refln.f_meas 206s Target id: _atom_sites_cartn_transform.mat_31 206s Target id: _cell.atomic_mass 206s Target id: _refln.f_calc 206s Target id: _refln.intensity_calc 206s Target id: _space_group_symop.id 206s Target id: _atom_sites_fract_transform.vector 206s Found explicit loop category alias: t for atom_sites_fract_transform 206s Target id: _reflns.limit_max 206s Found explicit loop category alias: t for reflns 206s Target id: _cell.volume 206s Found explicit loop category alias: c for cell 206s Target id: _model_site.cartn_xyz 206s Found explicit loop category alias: m for model_site 206s Target id: _cell.reciprocal_orthogonal_matrix 206s Target id: _atom_site.tensor_beta 206s Found explicit loop category alias: a for atom_site 206s Target id: _refine_ls.r_factor_all 206s Target id: _exptl_crystal.density_diffrn 206s Target id: _atom_site.cartn_xyz 206s Found explicit loop category alias: a for atom_site 206s Target id: _atom_sites_cartn_transform.mat_33 206s Target id: _diffrn_reflns_transf_matrix.tij 206s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 206s Target id: _atom_site.fract_xyz 206s Found explicit loop category alias: a for atom_site 206s Target id: _cell.convert_uiso_to_uij 206s Found explicit loop category alias: c for cell 206s Target id: geom_contact 206s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 206s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 206s 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for __pi2 in __loop_range2: 206s if ciffile["_model_site.symop"][__pi2]!='1_555': 206s continue 206s 206s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 206s 206s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 206s 206s label = ciffile["_model_site.label"][__pi2] 206s 206s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range3: 206s 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]) 206s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 206s tran = list( StarList([i,j,k])) 206s bxyz = drel_runtime.drel_add(axyz,tran) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 206s 206s if dradc: 206s continue 206s 206s 206s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 206s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 206s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 206s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _atom_site_aniso.type_symbol 206s Target id: _space_group.multiplicity 206s Target id: _atom_sites_cartn_transform.mat_11 206s Target id: _reflns_shell.d_res_limits 206s Found explicit loop category alias: s for reflns_shell 206s Target id: _cell_measurement_refln.hkl 206s Found explicit loop category alias: c for cell_measurement_refln 206s Target id: _cell.reciprocal_angle_beta 206s Found explicit loop category alias: c for cell 206s Target id: _refln.b_meas 206s Target id: _cell.orthogonal_matrix 206s Found explicit loop category alias: c for cell 206s Target id: _model_site.adp_matrix_beta 206s Found explicit loop category alias: m for model_site 206s Set sub_subject to atom_site 206s Set sub_subject to space_group_symop 206s Target id: _refln.hkl 206s Found explicit loop category alias: r for refln 206s Target id: _atom_type_scat.dispersion_real 206s Found explicit loop category alias: q for atom_type_scat 206s Target id: _geom_hbond.distance_ha 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _display_colour.rgb 206s Found explicit loop category alias: c for display_colour 206s Target id: _cell.reciprocal_length_c 206s Target id: _refln.a_calc 206s Target id: _diffrn_reflns.limit_max 206s Found explicit loop category alias: t for diffrn_reflns 206s Target id: _cell.reciprocal_vector_a 206s Found explicit loop category alias: c for cell 206s Target id: _geom_hbond.distance_dh 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _geom_angle.value 206s Found explicit loop category alias: a for geom_angle 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: geom_bond 206s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 206s dmin = ciffile['_geom.bond_distance_min'] 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for i in __loop_range1: 206s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for j in __loop_range2: 206s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 206s continue 206s 206s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 206s 206s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 206s continue 206s 206s 206s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 206s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 206s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 206s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 206s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 206s 206s 206s 206s 206s 206s 206s Target id: _geom_hbond.distance_da 206s Found explicit loop category alias: g for geom_hbond 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: _atom_type_scat.dispersion_imag 206s Found explicit loop category alias: q for atom_type_scat 206s Target id: _geom_contact.distance 206s Found explicit loop category alias: c for geom_contact 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_site 206s Target id: geom_angle 206s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 206s dmin = ciffile['_geom.bond_distance_min'] 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for i in __loop_range1: 206s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for j in __loop_range2: 206s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 206s continue 206s 206s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d1 = numpy.linalg.norm( v1) 206s 206s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 206s continue 206s 206s 206s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 206s 206s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_model_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range3 = range(len(ciffile[__pycitems[0]])) 206s __loop_range3 = [a for a in __loop_range3 if a > j] 206s for k in __loop_range3: 206s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 206s continue 206s 206s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 206s 206s d2 = numpy.linalg.norm( v2) 206s 206s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 206s continue 206s 206s 206s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 206s 206s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 206s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 206s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 206s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 206s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 206s 206s 206s 206s 206s 206s 206s 206s 206s Target id: _cell.reciprocal_metric_tensor 206s Found explicit loop category alias: c for cell 206s Target id: _cell.reciprocal_vector_b 206s Found explicit loop category alias: c for cell 206s Target id: _atom_site.type_symbol 206s Target id: _atom_site_aniso.matrix_u 206s Found explicit loop category alias: a for atom_site_aniso 206s Target id: _exptl_crystal_face.hkl 206s Found explicit loop category alias: f for exptl_crystal_face 206s Target id: _atom_type.number_in_cell 206s Found explicit loop category alias: t for atom_type 206s Target id: _refln.a_meas 206s Target id: _refln.form_factor_table 206s Found explicit loop category alias: r for refln 206s Target id: _cell.vector_a 206s Target id: _model_site.adp_eigen_system 206s Target id: geom_torsion 206s Syntax error at position 1410, line 113892 token =, value = 206s Surrounding text: .atom_site_label_1 = m1.label 206s .atom_site_label_2 *= m2.label 206s .atom_site_label_3 = m3.label 206s 206s Syntax error in method for geom_torsion; leaving as is 206s ("", 'SyntaxError()') 206s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 206s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 206s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 206s tok = call_errorfunc(self.errorfunc, errtoken, self) 206s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 206s r = errorfunc(token) 206s ^^^^^^^^^^^^^^^^ 206s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 206s raise SyntaxError 206s None 206s Target id: _atom_sites_cartn_transform.mat_21 206s Target id: _cell.reciprocal_angle_alpha 206s Found explicit loop category alias: c for cell 206s Target id: _refln.f_squared_calc 206s Target id: _space_group_symop.seitz_matrix 206s Target id: _atom_sites_cartn_transform.matrix 206s Target id: model_site 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s Found category used as item tag: subscribing 206s Set sub_subject to atom_type 206s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 206s atomlist = list() 206s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_atom_site.label'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range1 = range(len(ciffile[__pycitems[0]])) 206s for __pi1 in __loop_range1: 206s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 206s 206s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 206s 206s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 206s 206s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 206s 206s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 206s 206s 206s molelist = list() 206s dmin = ciffile['_geom.bond_distance_min'] 206s m = 0 206s n = 0 206s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 206s if m1!=0: 206s continue 206s 206s m = drel_runtime.aug_add(m,1) 206s 206s n = drel_runtime.aug_add(n,1) 206s 206s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 206s 206s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 206s 206s while True: 206s connect = "no" 206s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 206s if m2!=m: 206s continue 206s 206s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 206s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 206s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 206s print('names in cat = %s' % repr(__pyallitems)) 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('names in cat -> %s' % repr(__pycitems)) 206s if len(__pycitems)==0: 206s __pydummy = ciffile['_space_group_symop.id'] 206s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 206s print('After category creation, names in cat ->' + repr(__pycitems)) 206s 206s __loop_range2 = range(len(ciffile[__pycitems[0]])) 206s for ns in __loop_range2: 206s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 206s bxyz,tran = Closest( axyz,a2,ciffile) 206s 206s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 206s 206s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 206s 206s 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 }"] 206s 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 }"] 206s 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 }"] 206s 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 }'] 206s 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 }'] 206s 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 }"] 206s 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 }'] 206s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 206s def AtomType (s,ciffile): 206s m = len( s) 206s n = 1 206s 206s if m>1 and s[1] not in '0123456789': 206s n = 2 206s 206s 206s if m>2 and s[2] in '+-': 206s n = 3 206s 206s 206s if m>3 and s[3] in '+-': 206s n = 4 206s 206s 206s AtomType = s[0:n] 206s 206s 206s return AtomType 206s 206s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 206s def SymLat (s,ciffile): 206s if s[0]==' ': 206s v = StarList([5,5,5]) 206s 206s else: 206s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 206s 206s SymLat = numpy.subtract(v,5) 206s 206s 206s return SymLat 206s 206s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 206s def SymKey (s,ciffile): 206s if s=='.': 206s n = 1 206s 206s else: 206s n = int( s[0]) 206s 206s SymKey = n 206s 206s 206s return SymKey 206s 206s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 206s def Closest (v,w,ciffile): 206s d = numpy.subtract(v,w) 206s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 206s 206s Closest = list( [drel_runtime.drel_add(v,t),t]) 206s 206s 206s return Closest 206s 206s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 206s def SeitzFromJones (j,ciffile): 206s joneschrs = "123456xyz/,+- " 206s 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') 206s 206s axis = 0 206s 206s sign = 1 206s 206s inum = 0 206s 206s for i in range(0,numpy.subtract(len( j),1)+1,1): 206s c = j[i] 206s if c not in joneschrs: 206s print( 'illegal char in symmetry xyz') 206s 206s 206s if c==' ': 206s continue 206s 206s 206s if c==',': 206s axis = drel_runtime.aug_add(axis,1) 206s inum = 0 206s 206s sign = 1 206s 206s 206s elif c=='+': 206s sign = drel_runtime.drel_dot(+1,1) 206s 206s elif c=='-': 206s sign = drel_runtime.drel_dot(-1,1) 206s 206s elif c=='x': 206s s[axis,0] = sign 206s 206s elif c=='y': 206s s[axis,1] = sign 206s 206s elif c=='z': 206s s[axis,2] = sign 206s 206s else: 206s if inum==0: 206s m = int( c) 206s 206s if inum==1 and c!='/': 206s print( 'illegal num in symmetry xyz') 206s 206s 206s if inum==2: 206s n = int( c) 206s if n==5: 206s print( 'illegal translation in symmetry xyz') 206s 206s 206s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 206s 206s sign = 1 206s 206s 206s 206s inum = drel_runtime.aug_add(inum,1) 206s 206s 206s 206s 206s 206s SeitzFromJones = s 206s 206s 206s return SeitzFromJones 208s . 208s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 208s def Symop (n,t,ciffile): 208s d = drel_runtime.drel_add(t,5) 208s 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])) 208s 208s 208s return Symop 208s 208s Set sub_subject to space_group_symop 208s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 208s def SymEquiv (c,x,ciffile): 208s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 208s 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)) 208s 208s 208s return SymEquiv 208s 208s CIF_CORE3.0.06 is a DDLm dictionary 208s Import mode All applied to following frames 208s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 208s TEMPL_ATTR1.4.08 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 208s COM_VAL1.4.05 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:[] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{} 208s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 208s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 208s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 208s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 208s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 208s Doing full dictionary initialisation 208s Target id: _geom_bond.distance 208s Found explicit loop category alias: b for geom_bond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _atom_sites_cartn_transform.mat_23 208s Target id: _refln.d_spacing 208s Target id: _atom_sites_cartn_transform.mat_22 208s Target id: _model_site.type_symbol 208s Target id: _refln.b_calc 208s Target id: _cell.vector_b 208s Target id: _diffrn_orient_refln.hkl 208s Found explicit loop category alias: a for diffrn_orient_refln 208s Target id: _diffrn_reflns.limit_min 208s Found explicit loop category alias: t for diffrn_reflns 208s Target id: _cell.reciprocal_angle_gamma 208s Found explicit loop category alias: c for cell 208s Target id: _cell.vector_c 208s Target id: _atom_sites_cartn_transform.mat_13 208s Target id: _atom_sites_fract_transform.matrix 208s Found explicit loop category alias: a for atom_sites_fract_transform 208s Target id: _space_group.crystal_system 208s Target id: _refln.f_squared_meas 208s Target id: _refine_diff.density_min 208s Target id: _atom_type_scat.hi_ang_fox_coeffs 208s Found explicit loop category alias: t for atom_type_scat 208s Target id: atom_type 208s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 208s typelist = list() 208s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 208s if type not in typelist: 208s typelist = drel_runtime.aug_append(typelist,type) 208s 208s 208s 208s for type in copy(typelist): 208s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 208s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 208s 208s 208s 208s Target id: _diffrn_orient_matrix.ubij 208s Found explicit loop category alias: o for diffrn_orient_matrix 208s Target id: _space_group_symop.rt 208s Target id: _model_site.radius_contact 208s Found explicit loop category alias: m for model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Target id: _space_group_symop.t 208s Target id: _atom_sites_cartn_transform.vector 208s Target id: _refln.f_meas 208s Target id: _atom_sites_cartn_transform.mat_31 208s Target id: _cell.atomic_mass 208s Target id: _refln.f_calc 208s Target id: _refln.intensity_calc 208s Target id: _space_group_symop.id 208s Target id: _atom_sites_fract_transform.vector 208s Found explicit loop category alias: t for atom_sites_fract_transform 208s Target id: _reflns.limit_max 208s Found explicit loop category alias: t for reflns 208s Target id: _cell.volume 208s Found explicit loop category alias: c for cell 208s Target id: _model_site.cartn_xyz 208s Found explicit loop category alias: m for model_site 208s Target id: _cell.reciprocal_orthogonal_matrix 208s Target id: _atom_site.tensor_beta 208s Found explicit loop category alias: a for atom_site 208s Target id: _refine_ls.r_factor_all 208s Target id: _exptl_crystal.density_diffrn 208s Target id: _atom_site.cartn_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _atom_sites_cartn_transform.mat_33 208s Target id: _diffrn_reflns_transf_matrix.tij 208s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 208s Target id: _atom_site.fract_xyz 208s Found explicit loop category alias: a for atom_site 208s Target id: _cell.convert_uiso_to_uij 208s Found explicit loop category alias: c for cell 208s Target id: geom_contact 208s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 208s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 208s 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for __pi2 in __loop_range2: 208s if ciffile["_model_site.symop"][__pi2]!='1_555': 208s continue 208s 208s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 208s 208s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 208s 208s label = ciffile["_model_site.label"][__pi2] 208s 208s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range3: 208s 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]) 208s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 208s tran = list( StarList([i,j,k])) 208s bxyz = drel_runtime.drel_add(axyz,tran) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 208s 208s if dradc: 208s continue 208s 208s 208s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 208s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 208s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 208s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s 208s Target id: _atom_site_aniso.type_symbol 208s Target id: _space_group.multiplicity 208s Target id: _atom_sites_cartn_transform.mat_11 208s Target id: _reflns_shell.d_res_limits 208s Found explicit loop category alias: s for reflns_shell 208s Target id: _cell_measurement_refln.hkl 208s Found explicit loop category alias: c for cell_measurement_refln 208s Target id: _cell.reciprocal_angle_beta 208s Found explicit loop category alias: c for cell 208s Target id: _refln.b_meas 208s Target id: _cell.orthogonal_matrix 208s Found explicit loop category alias: c for cell 208s Target id: _model_site.adp_matrix_beta 208s Found explicit loop category alias: m for model_site 208s Set sub_subject to atom_site 208s Set sub_subject to space_group_symop 208s Target id: _refln.hkl 208s Found explicit loop category alias: r for refln 208s Target id: _atom_type_scat.dispersion_real 208s Found explicit loop category alias: q for atom_type_scat 208s Target id: _geom_hbond.distance_ha 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _display_colour.rgb 208s Found explicit loop category alias: c for display_colour 208s Target id: _cell.reciprocal_length_c 208s Target id: _refln.a_calc 208s Target id: _diffrn_reflns.limit_max 208s Found explicit loop category alias: t for diffrn_reflns 208s Target id: _cell.reciprocal_vector_a 208s Found explicit loop category alias: c for cell 208s Target id: _geom_hbond.distance_dh 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _geom_angle.value 208s Found explicit loop category alias: a for geom_angle 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: geom_bond 208s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 208s 208s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 208s 208s 208s 208s 208s 208s 208s Target id: _geom_hbond.distance_da 208s Found explicit loop category alias: g for geom_hbond 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: _atom_type_scat.dispersion_imag 208s Found explicit loop category alias: q for atom_type_scat 208s Target id: _geom_contact.distance 208s Found explicit loop category alias: c for geom_contact 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_site 208s Target id: geom_angle 208s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 208s dmin = ciffile['_geom.bond_distance_min'] 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for i in __loop_range1: 208s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for j in __loop_range2: 208s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 208s continue 208s 208s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d1 = numpy.linalg.norm( v1) 208s 208s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 208s continue 208s 208s 208s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 208s 208s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_model_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range3 = range(len(ciffile[__pycitems[0]])) 208s __loop_range3 = [a for a in __loop_range3 if a > j] 208s for k in __loop_range3: 208s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 208s continue 208s 208s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 208s 208s d2 = numpy.linalg.norm( v2) 208s 208s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 208s continue 208s 208s 208s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 208s 208s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 208s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 208s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 208s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 208s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 208s 208s 208s 208s 208s 208s 208s 208s 208s Target id: _cell.reciprocal_metric_tensor 208s Found explicit loop category alias: c for cell 208s Target id: _cell.reciprocal_vector_b 208s Found explicit loop category alias: c for cell 208s Target id: _atom_site.type_symbol 208s Target id: _atom_site_aniso.matrix_u 208s Found explicit loop category alias: a for atom_site_aniso 208s Target id: _exptl_crystal_face.hkl 208s Found explicit loop category alias: f for exptl_crystal_face 208s Target id: _atom_type.number_in_cell 208s Found explicit loop category alias: t for atom_type 208s Target id: _refln.a_meas 208s Target id: _refln.form_factor_table 208s Found explicit loop category alias: r for refln 208s Target id: _cell.vector_a 208s Target id: _model_site.adp_eigen_system 208s Target id: geom_torsion 208s Syntax error at position 1410, line 119946 token =, value = 208s Surrounding text: .atom_site_label_1 = m1.label 208s .atom_site_label_2 *= m2.label 208s .atom_site_label_3 = m3.label 208s 208s Syntax error in method for geom_torsion; leaving as is 208s ("", 'SyntaxError()') 208s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 208s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 208s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 208s tok = call_errorfunc(self.errorfunc, errtoken, self) 208s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 208s r = errorfunc(token) 208s ^^^^^^^^^^^^^^^^ 208s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 208s raise SyntaxError 208s None 208s Target id: _atom_sites_cartn_transform.mat_21 208s Target id: _cell.reciprocal_angle_alpha 208s Found explicit loop category alias: c for cell 208s Target id: _refln.f_squared_calc 208s Target id: _space_group_symop.seitz_matrix 208s Target id: _atom_sites_cartn_transform.matrix 208s Target id: model_site 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s Found category used as item tag: subscribing 208s Set sub_subject to atom_type 208s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 208s atomlist = list() 208s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_atom_site.label'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 208s 208s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 208s 208s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 208s 208s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 208s 208s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 208s 208s 208s molelist = list() 208s dmin = ciffile['_geom.bond_distance_min'] 208s m = 0 208s n = 0 208s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 208s if m1!=0: 208s continue 208s 208s m = drel_runtime.aug_add(m,1) 208s 208s n = drel_runtime.aug_add(n,1) 208s 208s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 208s 208s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 208s 208s while True: 208s connect = "no" 208s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 208s if m2!=m: 208s continue 208s 208s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 208s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 208s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 208s print('names in cat = %s' % repr(__pyallitems)) 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('names in cat -> %s' % repr(__pycitems)) 208s if len(__pycitems)==0: 208s __pydummy = ciffile['_space_group_symop.id'] 208s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 208s print('After category creation, names in cat ->' + repr(__pycitems)) 208s 208s __loop_range2 = range(len(ciffile[__pycitems[0]])) 208s for ns in __loop_range2: 208s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 208s bxyz,tran = Closest( axyz,a2,ciffile) 208s 208s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 208s 208s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 208s 208s 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 }"] 209s 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 }"] 209s 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 }"] 209s 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 }'] 209s 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 }'] 209s 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 }"] 209s 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 }'] 209s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 209s def AtomType (s,ciffile): 209s m = len( s) 209s n = 1 209s 209s if m>1 and s[1] not in '0123456789': 209s n = 2 209s 209s 209s if m>2 and s[2] in '+-': 209s n = 3 209s 209s 209s if m>3 and s[3] in '+-': 209s n = 4 209s 209s 209s AtomType = s[0:n] 209s 209s 209s return AtomType 209s 209s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 209s def SymLat (s,ciffile): 209s if s[0]==' ': 209s v = StarList([5,5,5]) 209s 209s else: 209s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 209s 209s SymLat = numpy.subtract(v,5) 209s 209s 209s return SymLat 209s 209s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 209s def SymKey (s,ciffile): 209s if s=='.': 209s n = 1 209s 209s else: 209s n = int( s[0]) 209s 209s SymKey = n 209s 209s 209s return SymKey 209s 209s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 209s def Closest (v,w,ciffile): 209s d = numpy.subtract(v,w) 209s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 209s 209s Closest = list( [drel_runtime.drel_add(v,t),t]) 209s 209s 209s return Closest 209s 209s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 209s def SeitzFromJones (j,ciffile): 209s joneschrs = "123456xyz/,+- " 209s 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') 209s 209s axis = 0 209s 209s sign = 1 209s 209s inum = 0 209s 209s for i in range(0,numpy.subtract(len( j),1)+1,1): 209s c = j[i] 209s if c not in joneschrs: 209s print( 'illegal char in symmetry xyz') 209s 209s 209s if c==' ': 209s continue 209s 209s 209s if c==',': 209s axis = drel_runtime.aug_add(axis,1) 209s inum = 0 209s 209s sign = 1 209s 209s 209s elif c=='+': 209s sign = drel_runtime.drel_dot(+1,1) 209s 209s elif c=='-': 209s sign = drel_runtime.drel_dot(-1,1) 209s 209s elif c=='x': 209s s[axis,0] = sign 209s 209s elif c=='y': 209s s[axis,1] = sign 209s 209s elif c=='z': 209s s[axis,2] = sign 209s 209s else: 209s if inum==0: 209s m = int( c) 209s 209s if inum==1 and c!='/': 209s print( 'illegal num in symmetry xyz') 209s 209s 209s if inum==2: 209s n = int( c) 209s if n==5: 209s print( 'illegal translation in symmetry xyz') 209s 209s 209s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 209s 209s sign = 1 209s 209s 209s 209s inum = drel_runtime.aug_add(inum,1) 209s 209s 209s 209s 209s 209s SeitzFromJones = s 209s 209s 209s return SeitzFromJones 210s . 210s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 210s def Symop (n,t,ciffile): 210s d = drel_runtime.drel_add(t,5) 210s 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])) 210s 210s 210s return Symop 210s 210s Set sub_subject to space_group_symop 210s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 210s def SymEquiv (c,x,ciffile): 210s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 210s 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)) 210s 210s 210s return SymEquiv 210s 210s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 210s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 210s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 210s Keyed packet: ['O', '0', '15.999', '12'] 210s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 210s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 210s _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'] 210s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 210s All recursive calls will set allow_defaults to False 210s Recursion watch: call stack: ['_atom_type.radius_bond'] 210s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 210s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 210s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 210s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 210s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 210s Turning [0.74, 0.77, 0.37] into string 210s 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']} 210s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 210s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 210s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 210s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 210s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 210s Turning [0.74, 0.77, 0.37] into string 210s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 210s CIF_CORE3.0.06 is a DDLm dictionary 210s Import mode All applied to following frames 211s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 211s TEMPL_ATTR1.4.08 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:[] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{} 211s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 211s COM_VAL1.4.05 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:[] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{} 211s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 211s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 211s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 211s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 211s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 211s Doing full dictionary initialisation 211s Target id: _geom_bond.distance 211s Found explicit loop category alias: b for geom_bond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _atom_sites_cartn_transform.mat_23 211s Target id: _refln.d_spacing 211s Target id: _atom_sites_cartn_transform.mat_22 211s Target id: _model_site.type_symbol 211s Target id: _refln.b_calc 211s Target id: _cell.vector_b 211s Target id: _diffrn_orient_refln.hkl 211s Found explicit loop category alias: a for diffrn_orient_refln 211s Target id: _diffrn_reflns.limit_min 211s Found explicit loop category alias: t for diffrn_reflns 211s Target id: _cell.reciprocal_angle_gamma 211s Found explicit loop category alias: c for cell 211s Target id: _cell.vector_c 211s Target id: _atom_sites_cartn_transform.mat_13 211s Target id: _atom_sites_fract_transform.matrix 211s Found explicit loop category alias: a for atom_sites_fract_transform 211s Target id: _space_group.crystal_system 211s Target id: _refln.f_squared_meas 211s Target id: _refine_diff.density_min 211s Target id: _atom_type_scat.hi_ang_fox_coeffs 211s Found explicit loop category alias: t for atom_type_scat 211s Target id: atom_type 211s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 211s typelist = list() 211s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 211s if type not in typelist: 211s typelist = drel_runtime.aug_append(typelist,type) 211s 211s 211s 211s for type in copy(typelist): 211s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 211s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 211s 211s 211s 211s Target id: _diffrn_orient_matrix.ubij 211s Found explicit loop category alias: o for diffrn_orient_matrix 211s Target id: _space_group_symop.rt 211s Target id: _model_site.radius_contact 211s Found explicit loop category alias: m for model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Target id: _space_group_symop.t 211s Target id: _atom_sites_cartn_transform.vector 211s Target id: _refln.f_meas 211s Target id: _atom_sites_cartn_transform.mat_31 211s Target id: _cell.atomic_mass 211s Target id: _refln.f_calc 211s Target id: _refln.intensity_calc 211s Target id: _space_group_symop.id 211s Target id: _atom_sites_fract_transform.vector 211s Found explicit loop category alias: t for atom_sites_fract_transform 211s Target id: _reflns.limit_max 211s Found explicit loop category alias: t for reflns 211s Target id: _cell.volume 211s Found explicit loop category alias: c for cell 211s Target id: _model_site.cartn_xyz 211s Found explicit loop category alias: m for model_site 211s Target id: _cell.reciprocal_orthogonal_matrix 211s Target id: _atom_site.tensor_beta 211s Found explicit loop category alias: a for atom_site 211s Target id: _refine_ls.r_factor_all 211s Target id: _exptl_crystal.density_diffrn 211s Target id: _atom_site.cartn_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _atom_sites_cartn_transform.mat_33 211s Target id: _diffrn_reflns_transf_matrix.tij 211s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 211s Target id: _atom_site.fract_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _cell.convert_uiso_to_uij 211s Found explicit loop category alias: c for cell 211s Target id: geom_contact 211s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 211s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 211s 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_model_site.symop"][__pi2]!='1_555': 211s continue 211s 211s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 211s 211s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 211s 211s label = ciffile["_model_site.label"][__pi2] 211s 211s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range3: 211s 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]) 211s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 211s tran = list( StarList([i,j,k])) 211s bxyz = drel_runtime.drel_add(axyz,tran) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 211s 211s if dradc: 211s continue 211s 211s 211s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 211s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 211s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 211s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s 211s Target id: _atom_site_aniso.type_symbol 211s Target id: _space_group.multiplicity 211s Target id: _atom_sites_cartn_transform.mat_11 211s Target id: _reflns_shell.d_res_limits 211s Found explicit loop category alias: s for reflns_shell 211s Target id: _cell_measurement_refln.hkl 211s Found explicit loop category alias: c for cell_measurement_refln 211s Target id: _cell.reciprocal_angle_beta 211s Found explicit loop category alias: c for cell 211s Target id: _refln.b_meas 211s Target id: _cell.orthogonal_matrix 211s Found explicit loop category alias: c for cell 211s Target id: _model_site.adp_matrix_beta 211s Found explicit loop category alias: m for model_site 211s Set sub_subject to atom_site 211s Set sub_subject to space_group_symop 211s Target id: _refln.hkl 211s Found explicit loop category alias: r for refln 211s Target id: _atom_type_scat.dispersion_real 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _geom_hbond.distance_ha 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _display_colour.rgb 211s Found explicit loop category alias: c for display_colour 211s Target id: _cell.reciprocal_length_c 211s Target id: _refln.a_calc 211s Target id: _diffrn_reflns.limit_max 211s Found explicit loop category alias: t for diffrn_reflns 211s Target id: _cell.reciprocal_vector_a 211s Found explicit loop category alias: c for cell 211s Target id: _geom_hbond.distance_dh 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _geom_angle.value 211s Found explicit loop category alias: a for geom_angle 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: geom_bond 211s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 211s dmin = ciffile['_geom.bond_distance_min'] 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 211s 211s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 211s 211s 211s 211s 211s 211s 211s Target id: _geom_hbond.distance_da 211s Found explicit loop category alias: g for geom_hbond 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: _atom_type_scat.dispersion_imag 211s Found explicit loop category alias: q for atom_type_scat 211s Target id: _geom_contact.distance 211s Found explicit loop category alias: c for geom_contact 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_site 211s Target id: geom_angle 211s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 211s dmin = ciffile['_geom.bond_distance_min'] 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for i in __loop_range1: 211s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for j in __loop_range2: 211s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 211s continue 211s 211s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d1 = numpy.linalg.norm( v1) 211s 211s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 211s continue 211s 211s 211s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 211s 211s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_model_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s __loop_range3 = [a for a in __loop_range3 if a > j] 211s for k in __loop_range3: 211s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 211s continue 211s 211s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 211s 211s d2 = numpy.linalg.norm( v2) 211s 211s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 211s continue 211s 211s 211s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 211s 211s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 211s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 211s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 211s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 211s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 211s 211s 211s 211s 211s 211s 211s 211s 211s Target id: _cell.reciprocal_metric_tensor 211s Found explicit loop category alias: c for cell 211s Target id: _cell.reciprocal_vector_b 211s Found explicit loop category alias: c for cell 211s Target id: _atom_site.type_symbol 211s Target id: _atom_site_aniso.matrix_u 211s Found explicit loop category alias: a for atom_site_aniso 211s Target id: _exptl_crystal_face.hkl 211s Found explicit loop category alias: f for exptl_crystal_face 211s Target id: _atom_type.number_in_cell 211s Found explicit loop category alias: t for atom_type 211s Target id: _refln.a_meas 211s Target id: _refln.form_factor_table 211s Found explicit loop category alias: r for refln 211s Target id: _cell.vector_a 211s Target id: _model_site.adp_eigen_system 211s Target id: geom_torsion 211s Syntax error at position 1410, line 126000 token =, value = 211s Surrounding text: .atom_site_label_1 = m1.label 211s .atom_site_label_2 *= m2.label 211s .atom_site_label_3 = m3.label 211s 211s Syntax error in method for geom_torsion; leaving as is 211s ("", 'SyntaxError()') 211s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 211s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 211s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 211s tok = call_errorfunc(self.errorfunc, errtoken, self) 211s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 211s r = errorfunc(token) 211s ^^^^^^^^^^^^^^^^ 211s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 211s raise SyntaxError 211s None 211s Target id: _atom_sites_cartn_transform.mat_21 211s Target id: _cell.reciprocal_angle_alpha 211s Found explicit loop category alias: c for cell 211s Target id: _refln.f_squared_calc 211s Target id: _space_group_symop.seitz_matrix 211s Target id: _atom_sites_cartn_transform.matrix 211s Target id: model_site 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s Found category used as item tag: subscribing 211s Set sub_subject to atom_type 211s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 211s atomlist = list() 211s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_atom_site.label'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 211s 211s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 211s 211s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 211s 211s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 211s 211s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 211s 211s 211s molelist = list() 211s dmin = ciffile['_geom.bond_distance_min'] 211s m = 0 211s n = 0 211s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 211s if m1!=0: 211s continue 211s 211s m = drel_runtime.aug_add(m,1) 211s 211s n = drel_runtime.aug_add(n,1) 211s 211s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 211s 211s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 211s 211s while True: 211s connect = "no" 211s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 211s if m2!=m: 211s continue 211s 211s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 211s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 211s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_space_group_symop.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for ns in __loop_range2: 211s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 211s bxyz,tran = Closest( axyz,a2,ciffile) 211s 211s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 211s 211s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 211s 211s 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 }"] 211s 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 }"] 211s 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 }"] 211s 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 }'] 211s 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 }'] 211s 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 }"] 211s 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 }'] 211s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 211s def AtomType (s,ciffile): 211s m = len( s) 211s n = 1 211s 211s if m>1 and s[1] not in '0123456789': 211s n = 2 211s 211s 211s if m>2 and s[2] in '+-': 211s n = 3 211s 211s 211s if m>3 and s[3] in '+-': 211s n = 4 211s 211s 211s AtomType = s[0:n] 211s 211s 211s return AtomType 211s 211s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 211s def SymLat (s,ciffile): 211s if s[0]==' ': 211s v = StarList([5,5,5]) 211s 211s else: 211s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 211s 211s SymLat = numpy.subtract(v,5) 211s 211s 211s return SymLat 211s 211s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 211s def SymKey (s,ciffile): 211s if s=='.': 211s n = 1 211s 211s else: 211s n = int( s[0]) 211s 211s SymKey = n 211s 211s 211s return SymKey 211s 211s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 211s def Closest (v,w,ciffile): 211s d = numpy.subtract(v,w) 211s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 211s 211s Closest = list( [drel_runtime.drel_add(v,t),t]) 211s 211s 211s return Closest 211s 211s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 211s def SeitzFromJones (j,ciffile): 211s joneschrs = "123456xyz/,+- " 211s 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') 211s 211s axis = 0 211s 211s sign = 1 211s 211s inum = 0 211s 211s for i in range(0,numpy.subtract(len( j),1)+1,1): 211s c = j[i] 211s if c not in joneschrs: 211s print( 'illegal char in symmetry xyz') 211s 211s 211s if c==' ': 211s continue 211s 211s 211s if c==',': 211s axis = drel_runtime.aug_add(axis,1) 211s inum = 0 211s 211s sign = 1 211s 211s 211s elif c=='+': 211s sign = drel_runtime.drel_dot(+1,1) 211s 211s elif c=='-': 211s sign = drel_runtime.drel_dot(-1,1) 211s 211s elif c=='x': 211s s[axis,0] = sign 211s 211s elif c=='y': 211s s[axis,1] = sign 211s 211s elif c=='z': 211s s[axis,2] = sign 211s 211s else: 211s if inum==0: 211s m = int( c) 211s 211s if inum==1 and c!='/': 211s print( 'illegal num in symmetry xyz') 211s 211s 211s if inum==2: 211s n = int( c) 211s if n==5: 211s print( 'illegal translation in symmetry xyz') 211s 211s 211s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 211s 211s sign = 1 211s 211s 211s 211s inum = drel_runtime.aug_add(inum,1) 211s 211s 211s 211s 211s 211s SeitzFromJones = s 211s 211s 211s return SeitzFromJones 211s 211s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 211s def Symop (n,t,ciffile): 211s d = drel_runtime.drel_add(t,5) 211s 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])) 211s 211s 211s return Symop 211s 211s Set sub_subject to space_group_symop 211s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 211s def SymEquiv (c,x,ciffile): 211s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 211s 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)) 211s 211s 211s return SymEquiv 211s 211s demo_dic0.1.1 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 211s Doing full dictionary initialisation 211s Target id: _axis.vector[3] 211s Target id: _axis.offset_convention2 211s Target id: _diffrn_scan_axis.key 211s Target id: simple_data_axis 211s Set sub_subject to diffrn_scan 211s Set sub_subject to full_frame 211s Set sub_subject to diffrn_scan_simple 211s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 211s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_scan_array_data.scan_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 211s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 211s 211s frame_key = StarList([scan_id,one_frame_id]) 211s 211s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 211s 211s maxprec = 0 211s 211s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_array_structure_list.array_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 211s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 211s precedence = ciffile["_array_structure_list.precedence"][__pi2] 211s 211s maxprec = max( StarList([maxprec,precedence])) 211s 211s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range3 = range(len(ciffile[__pycitems[0]])) 211s for __pi3 in __loop_range3: 211s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 211s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 211s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 211s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 211s 211s 211s 211s 211s 211s 211s 211s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 211s __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')]}) 211s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 211s 211s 211s 211s 211s Target id: _scan_array_data.array_data 211s Found explicit loop category alias: sad for scan_array_data 211s Set sub_subject to diffrn_scan 211s Set sub_subject to diffrn_scan_frame 211s Set sub_subject to full_frame 211s Set sub_subject to array_data 211s Target id: _axis.vector_convention2 211s Target id: _diffrn_detector.number_of_elements 211s Found explicit loop category alias: dd for diffrn_detector 211s Target id: _simple_array_axis.offset_convention2 211s Found explicit loop category alias: saa for simple_array_axis 211s Target id: _array_structure_list.id 211s Target id: _full_frame.id 211s Target id: _diffrn_scan_frame.key 211s Target id: _diffrn_scan_simple.axis_id 211s Found explicit loop category alias: dss for diffrn_scan_simple 211s Target id: _diffrn_scan.frame_id_start 211s Found explicit loop category alias: ds for diffrn_scan 211s Target id: _axis.vector[2] 211s Target id: _full_frame.frame_id 211s Target id: diffrn_scan_simple_frames 211s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 211s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_scan_array_data.scan_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 211s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 211s __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)]]}) 211s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 211s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 211s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 211s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 211s __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))])]}) 211s 211s 211s 211s 211s Target id: _diffrn_scan.number_of_scanned_axes 211s Found explicit loop category alias: ds for diffrn_scan 211s Target id: scan_array_data 211s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 211s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 211s 211s 211s 211s Target id: _diffrn_data_frame.key 211s Found explicit loop category alias: ddf for diffrn_data_frame 211s Target id: _simple_array_axis.vector_convention2 211s Found explicit loop category alias: saa for simple_array_axis 211s Target id: _axis.vector[1] 211s Target id: simple_array_axis 211s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 211s seen_sets = list() 211s seen_axes = list() 211s coupled_sets = list() 211s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range1 = range(len(ciffile[__pycitems[0]])) 211s for __pi1 in __loop_range1: 211s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 211s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 211s 211s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 211s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 211s 211s else: 211s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 211s 211s 211s 211s coupled_axes = list() 211s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 211s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 211s 211s 211s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 211s print('names in cat = %s' % repr(__pyallitems)) 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('names in cat -> %s' % repr(__pycitems)) 211s if len(__pycitems)==0: 211s __pydummy = ciffile['_axis.id'] 211s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 211s print('After category creation, names in cat ->' + repr(__pycitems)) 211s 211s __loop_range2 = range(len(ciffile[__pycitems[0]])) 211s for __pi2 in __loop_range2: 211s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 211s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 211s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 211s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 211s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 211s 211s 211s 212s . 212s Target id: diffrn_scan_frame 212s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 212s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 212s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 212s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 212s 212s 212s 212s Target id: _diffrn_scan_simple_frames.id 212s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 212s Target id: _full_frame.scan_id 212s Target id: _array_structure_list_axis.id 212s Target id: _diffrn_detector_element.key 212s Target id: _diffrn_scan.number_of_detectors 212s Target id: _axis.key 212s Target id: _diffrn_data_frame.detector_element_key 212s Target id: _axis.vector 212s Target id: array_data 212s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 212s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 212s print('names in cat = %s' % repr(__pyallitems)) 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('names in cat -> %s' % repr(__pycitems)) 212s if len(__pycitems)==0: 212s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 212s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 212s print('After category creation, names in cat ->' + repr(__pycitems)) 212s 212s __loop_range2 = range(len(ciffile[__pycitems[0]])) 212s for __pi2 in __loop_range2: 212s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 212s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 212s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 212s 212s 212s 212s 212s Target id: _diffrn_detector_monolithic_element.key 212s Target id: _axis.offset 212s All recursive calls will set allow_defaults to False 212s Recursion watch: call stack: ['_diffrn_detector.id'] 212s Aliases for _diffrn_detector.id: [] 212s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 212s Source dataname set: {'id'} 212s Target dataname set: {'diffrn_id', 'gain_setting', 'id', 'description', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes'} 212s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 212s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 212s Adding _diffrn_detector.id, found pre-existing names: [] 212s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s 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']} 212s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 212s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 212s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 212s Turning [1] into string 213s 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']} 213s Fixing item order for [] 213s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 213s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 213s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 213s Turning [1] into string 213s q,r = ['ADSCQ210-SN457'] , [1] 213s CIF_CORE3.0.06 is a DDLm dictionary 213s Import mode All applied to following frames 213s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 213s TEMPL_ATTR1.4.08 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 213s COM_VAL1.4.05 is a DDLm dictionary 213s Import mode All applied to following frames 213s [] 213s Loopable cats:[] 213s Expansion list:{} 213s Expansion cat/obj values: {} 213s Keys for categories{} 213s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 213s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 214s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 214s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 214s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 214s Doing full dictionary initialisation 214s Target id: _geom_bond.distance 214s Found explicit loop category alias: b for geom_bond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _atom_sites_cartn_transform.mat_23 214s Target id: _refln.d_spacing 214s Target id: _atom_sites_cartn_transform.mat_22 214s Target id: _model_site.type_symbol 214s Target id: _refln.b_calc 214s Target id: _cell.vector_b 214s Target id: _diffrn_orient_refln.hkl 214s Found explicit loop category alias: a for diffrn_orient_refln 214s Target id: _diffrn_reflns.limit_min 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _cell.reciprocal_angle_gamma 214s Found explicit loop category alias: c for cell 214s Target id: _cell.vector_c 214s Target id: _atom_sites_cartn_transform.mat_13 214s Target id: _atom_sites_fract_transform.matrix 214s Found explicit loop category alias: a for atom_sites_fract_transform 214s Target id: _space_group.crystal_system 214s Target id: _refln.f_squared_meas 214s Target id: _refine_diff.density_min 214s Target id: _atom_type_scat.hi_ang_fox_coeffs 214s Found explicit loop category alias: t for atom_type_scat 214s Target id: atom_type 214s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 214s typelist = list() 214s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_atom_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 214s if type not in typelist: 214s typelist = drel_runtime.aug_append(typelist,type) 214s 214s 214s 214s for type in copy(typelist): 214s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 214s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 214s 214s 214s 214s Target id: _diffrn_orient_matrix.ubij 214s Found explicit loop category alias: o for diffrn_orient_matrix 214s Target id: _space_group_symop.rt 214s Target id: _model_site.radius_contact 214s Found explicit loop category alias: m for model_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_type 214s Target id: _space_group_symop.t 214s Target id: _atom_sites_cartn_transform.vector 214s Target id: _refln.f_meas 214s Target id: _atom_sites_cartn_transform.mat_31 214s Target id: _cell.atomic_mass 214s Target id: _refln.f_calc 214s Target id: _refln.intensity_calc 214s Target id: _space_group_symop.id 214s Target id: _atom_sites_fract_transform.vector 214s Found explicit loop category alias: t for atom_sites_fract_transform 214s Target id: _reflns.limit_max 214s Found explicit loop category alias: t for reflns 214s Target id: _cell.volume 214s Found explicit loop category alias: c for cell 214s Target id: _model_site.cartn_xyz 214s Found explicit loop category alias: m for model_site 214s Target id: _cell.reciprocal_orthogonal_matrix 214s Target id: _atom_site.tensor_beta 214s Found explicit loop category alias: a for atom_site 214s Target id: _refine_ls.r_factor_all 214s Target id: _exptl_crystal.density_diffrn 214s Target id: _atom_site.cartn_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _atom_sites_cartn_transform.mat_33 214s Target id: _diffrn_reflns_transf_matrix.tij 214s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 214s Target id: _atom_site.fract_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _cell.convert_uiso_to_uij 214s Found explicit loop category alias: c for cell 214s Target id: geom_contact 214s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 214s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 214s 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_model_site.symop"][__pi2]!='1_555': 214s continue 214s 214s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 214s 214s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 214s 214s label = ciffile["_model_site.label"][__pi2] 214s 214s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_space_group_symop.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range3 = range(len(ciffile[__pycitems[0]])) 214s for ns in __loop_range3: 214s 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]) 214s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 214s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 214s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 214s tran = list( StarList([i,j,k])) 214s bxyz = drel_runtime.drel_add(axyz,tran) 214s 214s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 214s 214s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 214s 214s if dradc: 214s continue 214s 214s 214s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 214s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 214s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 214s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 214s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 214s 214s 214s 214s 214s 214s 214s 214s 214s 214s 214s 214s 214s Target id: _atom_site_aniso.type_symbol 214s Target id: _space_group.multiplicity 214s Target id: _atom_sites_cartn_transform.mat_11 214s Target id: _reflns_shell.d_res_limits 214s Found explicit loop category alias: s for reflns_shell 214s Target id: _cell_measurement_refln.hkl 214s Found explicit loop category alias: c for cell_measurement_refln 214s Target id: _cell.reciprocal_angle_beta 214s Found explicit loop category alias: c for cell 214s Target id: _refln.b_meas 214s Target id: _cell.orthogonal_matrix 214s Found explicit loop category alias: c for cell 214s Target id: _model_site.adp_matrix_beta 214s Found explicit loop category alias: m for model_site 214s Set sub_subject to atom_site 214s Set sub_subject to space_group_symop 214s Target id: _refln.hkl 214s Found explicit loop category alias: r for refln 214s Target id: _atom_type_scat.dispersion_real 214s Found explicit loop category alias: q for atom_type_scat 214s Target id: _geom_hbond.distance_ha 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _display_colour.rgb 214s Found explicit loop category alias: c for display_colour 214s Target id: _cell.reciprocal_length_c 214s Target id: _refln.a_calc 214s Target id: _diffrn_reflns.limit_max 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _cell.reciprocal_vector_a 214s Found explicit loop category alias: c for cell 214s Target id: _geom_hbond.distance_dh 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _geom_angle.value 214s Found explicit loop category alias: a for geom_angle 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: geom_bond 214s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 214s dmin = ciffile['_geom.bond_distance_min'] 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for i in __loop_range1: 214s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for j in __loop_range2: 214s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 214s continue 214s 214s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 214s 214s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 214s continue 214s 214s 214s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 214s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 214s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 214s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 214s 214s 214s 214s 214s 214s 214s Target id: _geom_hbond.distance_da 214s Found explicit loop category alias: g for geom_hbond 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _atom_type_scat.dispersion_imag 214s Found explicit loop category alias: q for atom_type_scat 214s Target id: _geom_contact.distance 214s Found explicit loop category alias: c for geom_contact 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: geom_angle 214s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 214s dmin = ciffile['_geom.bond_distance_min'] 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for i in __loop_range1: 214s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for j in __loop_range2: 214s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 214s continue 214s 214s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 214s 214s d1 = numpy.linalg.norm( v1) 214s 214s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 214s continue 214s 214s 214s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 214s 214s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_model_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range3 = range(len(ciffile[__pycitems[0]])) 214s __loop_range3 = [a for a in __loop_range3 if a > j] 214s for k in __loop_range3: 214s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 214s continue 214s 214s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 214s 214s d2 = numpy.linalg.norm( v2) 214s 214s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 214s continue 214s 214s 214s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 214s 214s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 214s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 214s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 214s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 214s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 214s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 214s 214s 214s 214s 214s 214s 214s 214s 214s Target id: _cell.reciprocal_metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _cell.reciprocal_vector_b 214s Found explicit loop category alias: c for cell 214s Target id: _atom_site.type_symbol 214s Target id: _atom_site_aniso.matrix_u 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _exptl_crystal_face.hkl 214s Found explicit loop category alias: f for exptl_crystal_face 214s Target id: _atom_type.number_in_cell 214s Found explicit loop category alias: t for atom_type 214s Target id: _refln.a_meas 214s Target id: _refln.form_factor_table 214s Found explicit loop category alias: r for refln 214s Target id: _cell.vector_a 214s Target id: _model_site.adp_eigen_system 214s Target id: geom_torsion 214s Syntax error at position 1410, line 132721 token =, value = 214s Surrounding text: .atom_site_label_1 = m1.label 214s .atom_site_label_2 *= m2.label 214s .atom_site_label_3 = m3.label 214s 214s Syntax error in method for geom_torsion; leaving as is 214s ("", 'SyntaxError()') 214s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 214s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 214s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 214s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 214s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 214s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 214s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 214s tok = call_errorfunc(self.errorfunc, errtoken, self) 214s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 214s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 214s r = errorfunc(token) 214s ^^^^^^^^^^^^^^^^ 214s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 214s raise SyntaxError 214s None 214s Target id: _atom_sites_cartn_transform.mat_21 214s Target id: _cell.reciprocal_angle_alpha 214s Found explicit loop category alias: c for cell 214s Target id: _refln.f_squared_calc 214s Target id: _space_group_symop.seitz_matrix 214s Target id: _atom_sites_cartn_transform.matrix 214s Target id: model_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_type 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_type 214s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 214s atomlist = list() 214s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_atom_site.label'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 214s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 214s 214s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 214s 214s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 214s 214s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 214s 214s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 214s 214s 214s molelist = list() 214s dmin = ciffile['_geom.bond_distance_min'] 214s m = 0 214s n = 0 214s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 214s if m1!=0: 214s continue 214s 214s m = drel_runtime.aug_add(m,1) 214s 214s n = drel_runtime.aug_add(n,1) 214s 214s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 214s 214s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 214s 214s while True: 214s connect = "no" 214s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 214s if m2!=m: 214s continue 214s 214s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 214s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 214s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_space_group_symop.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for ns in __loop_range2: 214s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 214s bxyz,tran = Closest( axyz,a2,ciffile) 214s 214s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 214s 214s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 214s 214s 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 }"] 214s 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 }"] 214s 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 }"] 214s 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 }'] 214s 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 }'] 214s 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 }"] 214s 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 }'] 214s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 214s def AtomType (s,ciffile): 214s m = len( s) 214s n = 1 214s 214s if m>1 and s[1] not in '0123456789': 214s n = 2 214s 214s 214s if m>2 and s[2] in '+-': 214s n = 3 214s 214s 214s if m>3 and s[3] in '+-': 214s n = 4 214s 214s 214s AtomType = s[0:n] 214s 214s 214s return AtomType 214s 214s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 214s def SymLat (s,ciffile): 214s if s[0]==' ': 214s v = StarList([5,5,5]) 214s 214s else: 214s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 214s 214s SymLat = numpy.subtract(v,5) 214s 214s 214s return SymLat 214s 214s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 214s def SymKey (s,ciffile): 214s if s=='.': 214s n = 1 214s 214s else: 214s n = int( s[0]) 214s 214s SymKey = n 214s 214s 214s return SymKey 214s 214s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 214s def Closest (v,w,ciffile): 214s d = numpy.subtract(v,w) 214s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 214s 214s Closest = list( [drel_runtime.drel_add(v,t),t]) 214s 214s 214s return Closest 214s 214s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 214s def SeitzFromJones (j,ciffile): 214s joneschrs = "123456xyz/,+- " 214s 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') 214s 214s axis = 0 214s 214s sign = 1 214s 214s inum = 0 214s 214s for i in range(0,numpy.subtract(len( j),1)+1,1): 214s c = j[i] 214s if c not in joneschrs: 214s print( 'illegal char in symmetry xyz') 214s 214s 214s if c==' ': 214s continue 214s 214s 214s if c==',': 214s axis = drel_runtime.aug_add(axis,1) 214s inum = 0 214s 214s sign = 1 214s 214s 214s elif c=='+': 214s sign = drel_runtime.drel_dot(+1,1) 214s 214s elif c=='-': 214s sign = drel_runtime.drel_dot(-1,1) 214s 214s elif c=='x': 214s s[axis,0] = sign 214s 214s elif c=='y': 214s s[axis,1] = sign 214s 214s elif c=='z': 214s s[axis,2] = sign 214s 214s else: 214s if inum==0: 214s m = int( c) 214s 214s if inum==1 and c!='/': 214s print( 'illegal num in symmetry xyz') 214s 214s 214s if inum==2: 214s n = int( c) 214s if n==5: 214s print( 'illegal translation in symmetry xyz') 214s 214s 214s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 214s 214s sign = 1 214s 214s 214s 214s inum = drel_runtime.aug_add(inum,1) 214s 214s 214s 214s 214s 214s SeitzFromJones = s 214s 214s 214s return SeitzFromJones 214s 214s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 214s def Symop (n,t,ciffile): 214s d = drel_runtime.drel_add(t,5) 214s 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])) 214s 214s 214s return Symop 214s 214s Set sub_subject to space_group_symop 214s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 214s def SymEquiv (c,x,ciffile): 214s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 214s 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)) 214s 214s 214s return SymEquiv 214s 214s demo_dic0.1.1 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 214s Doing full dictionary initialisation 214s Target id: _axis.vector[3] 214s Target id: _axis.offset_convention2 214s Target id: _diffrn_scan_axis.key 214s Target id: simple_data_axis 214s Set sub_subject to diffrn_scan 214s Set sub_subject to full_frame 214s Set sub_subject to diffrn_scan_simple 214s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 214s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_scan_array_data.scan_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 214s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 214s 214s frame_key = StarList([scan_id,one_frame_id]) 214s 214s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 214s 214s maxprec = 0 214s 214s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list.array_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 214s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 214s precedence = ciffile["_array_structure_list.precedence"][__pi2] 214s 214s maxprec = max( StarList([maxprec,precedence])) 214s 214s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range3 = range(len(ciffile[__pycitems[0]])) 214s for __pi3 in __loop_range3: 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 214s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 214s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 214s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 214s 214s 214s 214s 214s 214s 214s 214s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 214s __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')]}) 214s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 214s 214s 214s 214s 214s Target id: _scan_array_data.array_data 214s Found explicit loop category alias: sad for scan_array_data 214s Set sub_subject to diffrn_scan 214s Set sub_subject to diffrn_scan_frame 214s Set sub_subject to full_frame 214s Set sub_subject to array_data 214s Target id: _axis.vector_convention2 214s Target id: _diffrn_detector.number_of_elements 214s Found explicit loop category alias: dd for diffrn_detector 214s Target id: _simple_array_axis.offset_convention2 214s Found explicit loop category alias: saa for simple_array_axis 214s Target id: _array_structure_list.id 214s Target id: _full_frame.id 214s Target id: _diffrn_scan_frame.key 214s Target id: _diffrn_scan_simple.axis_id 214s Found explicit loop category alias: dss for diffrn_scan_simple 214s Target id: _diffrn_scan.frame_id_start 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: _axis.vector[2] 214s Target id: _full_frame.frame_id 214s Target id: diffrn_scan_simple_frames 214s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 214s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_scan_array_data.scan_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 214s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 214s __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)]]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 214s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 214s __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))])]}) 214s 214s 214s 214s 214s Target id: _diffrn_scan.number_of_scanned_axes 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: scan_array_data 214s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 214s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 214s 214s 214s 214s Target id: _diffrn_data_frame.key 214s Found explicit loop category alias: ddf for diffrn_data_frame 214s Target id: _simple_array_axis.vector_convention2 214s Found explicit loop category alias: saa for simple_array_axis 214s Target id: _axis.vector[1] 214s Target id: simple_array_axis 214s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 214s seen_sets = list() 214s seen_axes = list() 214s coupled_sets = list() 214s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range1 = range(len(ciffile[__pycitems[0]])) 214s for __pi1 in __loop_range1: 214s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 214s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 214s 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 214s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 214s 214s else: 214s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 214s 214s 214s 214s coupled_axes = list() 214s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 214s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 214s 214s 214s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_axis.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 214s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 214s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 214s 214s 214s 214s 214s Target id: diffrn_scan_frame 214s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 214s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 214s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 214s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 214s 214s 214s 214s Target id: _diffrn_scan_simple_frames.id 214s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 214s Target id: _full_frame.scan_id 214s Target id: _array_structure_list_axis.id 214s Target id: _diffrn_detector_element.key 214s Target id: _diffrn_scan.number_of_detectors 214s Target id: _axis.key 214s Target id: _diffrn_data_frame.detector_element_key 214s Target id: _axis.vector 214s Target id: array_data 214s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 214s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 214s print('names in cat = %s' % repr(__pyallitems)) 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('names in cat -> %s' % repr(__pycitems)) 214s if len(__pycitems)==0: 214s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 214s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 214s print('After category creation, names in cat ->' + repr(__pycitems)) 214s 214s __loop_range2 = range(len(ciffile[__pycitems[0]])) 214s for __pi2 in __loop_range2: 214s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 214s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 214s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 214s 214s 214s 214s 214s Target id: _diffrn_detector_monolithic_element.key 214s Target id: _axis.offset 214s All recursive calls will set allow_defaults to False 214s Recursion watch: call stack: ['_axis.key'] 214s Aliases for _axis.key: [] 214s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 214s Source dataname set: {'type', 'vector_convention2', 'id', 'offset', 'vector'} 214s Target dataname set: {'id', 'offset_1', 'rotation', 'rotation_axis', 'equipment', 'offset_convention2', 'vector_2', 'vector_convention2', 'key', 'depends_on', 'vector', 'equipment_component', 'offset_2', 'offset', 'vector_3', 'offset_3', 'type', 'vector_1', 'system'} 214s Projecting through following datanames from detector_axis to axis{'type', 'vector_convention2', 'offset', 'vector'} 214s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 214s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 214s Aliases for _detector_axis.vector_convention2: [] 214s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 214s _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']] 214s _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']] 214s _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']] 214s _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']] 214s Source dataname set: {'type', 'id', 'vector', 'offset'} 214s Target dataname set: {'id', 'offset_1', 'rotation', 'rotation_axis', 'equipment', 'offset_convention2', 'vector_2', 'vector_convention2', 'key', 'depends_on', 'vector', 'equipment_component', 'offset_2', 'offset', 'vector_3', 'offset_3', 'type', 'vector_1', 'system'} 214s Projecting through following datanames from goniometer_axis to axis{'type', 'vector', 'offset'} 214s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 214s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 214s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 214s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 214s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 214s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 214s 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']] 214s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 214s 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.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.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 214s Adding _axis.key, found pre-existing names: [] 214s _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']] 214s _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']] 214s _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']] 214s 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']} 214s Adding _axis.type, found pre-existing names: ['_axis.key'] 214s _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']] 214s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 214s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type']} 214s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.key'] 214s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 214s _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']] 214s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset']} 214s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.key', '_axis.offset'] 214s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 214s _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']] 216s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector']}. 216s Adding _axis.equipment, found pre-existing names: ['_axis.type', '_axis.key', '_axis.vector', '_axis.offset'] 216s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 216s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 216s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.offset', '_axis.vector', '_axis.equipment']} 216s Fixing item order for ['_axis.key'] 216s **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.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.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 216s 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']] 216s 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']] 216s CIF_CORE3.0.06 is a DDLm dictionary 216s Import mode All applied to following frames 217s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 217s TEMPL_ATTR1.4.08 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 217s COM_VAL1.4.05 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:[] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{} 217s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 217s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 217s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 217s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 217s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 217s Doing full dictionary initialisation 217s Target id: _geom_bond.distance 217s Found explicit loop category alias: b for geom_bond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _atom_sites_cartn_transform.mat_23 217s Target id: _refln.d_spacing 217s Target id: _atom_sites_cartn_transform.mat_22 217s Target id: _model_site.type_symbol 217s Target id: _refln.b_calc 217s Target id: _cell.vector_b 217s Target id: _diffrn_orient_refln.hkl 217s Found explicit loop category alias: a for diffrn_orient_refln 217s Target id: _diffrn_reflns.limit_min 217s Found explicit loop category alias: t for diffrn_reflns 217s Target id: _cell.reciprocal_angle_gamma 217s Found explicit loop category alias: c for cell 217s Target id: _cell.vector_c 217s Target id: _atom_sites_cartn_transform.mat_13 217s Target id: _atom_sites_fract_transform.matrix 217s Found explicit loop category alias: a for atom_sites_fract_transform 217s Target id: _space_group.crystal_system 217s Target id: _refln.f_squared_meas 217s Target id: _refine_diff.density_min 217s Target id: _atom_type_scat.hi_ang_fox_coeffs 217s Found explicit loop category alias: t for atom_type_scat 217s Target id: atom_type 217s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 217s typelist = list() 217s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_atom_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 217s if type not in typelist: 217s typelist = drel_runtime.aug_append(typelist,type) 217s 217s 217s 217s for type in copy(typelist): 217s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 217s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 217s 217s 217s 217s Target id: _diffrn_orient_matrix.ubij 217s Found explicit loop category alias: o for diffrn_orient_matrix 217s Target id: _space_group_symop.rt 217s Target id: _model_site.radius_contact 217s Found explicit loop category alias: m for model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s Target id: _space_group_symop.t 217s Target id: _atom_sites_cartn_transform.vector 217s Target id: _refln.f_meas 217s Target id: _atom_sites_cartn_transform.mat_31 217s Target id: _cell.atomic_mass 217s Target id: _refln.f_calc 217s Target id: _refln.intensity_calc 217s Target id: _space_group_symop.id 217s Target id: _atom_sites_fract_transform.vector 217s Found explicit loop category alias: t for atom_sites_fract_transform 217s Target id: _reflns.limit_max 217s Found explicit loop category alias: t for reflns 217s Target id: _cell.volume 217s Found explicit loop category alias: c for cell 217s Target id: _model_site.cartn_xyz 217s Found explicit loop category alias: m for model_site 217s Target id: _cell.reciprocal_orthogonal_matrix 217s Target id: _atom_site.tensor_beta 217s Found explicit loop category alias: a for atom_site 217s Target id: _refine_ls.r_factor_all 217s Target id: _exptl_crystal.density_diffrn 217s Target id: _atom_site.cartn_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _atom_sites_cartn_transform.mat_33 217s Target id: _diffrn_reflns_transf_matrix.tij 217s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 217s Target id: _atom_site.fract_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _cell.convert_uiso_to_uij 217s Found explicit loop category alias: c for cell 217s Target id: geom_contact 217s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 217s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 217s 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s if ciffile["_model_site.symop"][__pi2]!='1_555': 217s continue 217s 217s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 217s 217s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 217s 217s label = ciffile["_model_site.label"][__pi2] 217s 217s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_space_group_symop.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range3 = range(len(ciffile[__pycitems[0]])) 217s for ns in __loop_range3: 217s 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]) 217s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 217s tran = list( StarList([i,j,k])) 217s bxyz = drel_runtime.drel_add(axyz,tran) 217s 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 217s 217s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 217s 217s if dradc: 217s continue 217s 217s 217s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 217s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 217s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 217s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 217s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s 217s Target id: _atom_site_aniso.type_symbol 217s Target id: _space_group.multiplicity 217s Target id: _atom_sites_cartn_transform.mat_11 217s Target id: _reflns_shell.d_res_limits 217s Found explicit loop category alias: s for reflns_shell 217s Target id: _cell_measurement_refln.hkl 217s Found explicit loop category alias: c for cell_measurement_refln 217s Target id: _cell.reciprocal_angle_beta 217s Found explicit loop category alias: c for cell 217s Target id: _refln.b_meas 217s Target id: _cell.orthogonal_matrix 217s Found explicit loop category alias: c for cell 217s Target id: _model_site.adp_matrix_beta 217s Found explicit loop category alias: m for model_site 217s Set sub_subject to atom_site 217s Set sub_subject to space_group_symop 217s Target id: _refln.hkl 217s Found explicit loop category alias: r for refln 217s Target id: _atom_type_scat.dispersion_real 217s Found explicit loop category alias: q for atom_type_scat 217s Target id: _geom_hbond.distance_ha 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _display_colour.rgb 217s Found explicit loop category alias: c for display_colour 217s Target id: _cell.reciprocal_length_c 217s Target id: _refln.a_calc 217s Target id: _diffrn_reflns.limit_max 217s Found explicit loop category alias: t for diffrn_reflns 217s Target id: _cell.reciprocal_vector_a 217s Found explicit loop category alias: c for cell 217s Target id: _geom_hbond.distance_dh 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _geom_angle.value 217s Found explicit loop category alias: a for geom_angle 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: geom_bond 217s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 217s dmin = ciffile['_geom.bond_distance_min'] 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for i in __loop_range1: 217s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for j in __loop_range2: 217s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 217s continue 217s 217s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 217s 217s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 217s continue 217s 217s 217s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 217s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 217s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 217s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 217s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 217s 217s 217s 217s 217s 217s 217s Target id: _geom_hbond.distance_da 217s Found explicit loop category alias: g for geom_hbond 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _atom_type_scat.dispersion_imag 217s Found explicit loop category alias: q for atom_type_scat 217s Target id: _geom_contact.distance 217s Found explicit loop category alias: c for geom_contact 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: geom_angle 217s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 217s dmin = ciffile['_geom.bond_distance_min'] 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for i in __loop_range1: 217s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for j in __loop_range2: 217s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 217s continue 217s 217s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 217s 217s d1 = numpy.linalg.norm( v1) 217s 217s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 217s continue 217s 217s 217s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 217s 217s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_model_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range3 = range(len(ciffile[__pycitems[0]])) 217s __loop_range3 = [a for a in __loop_range3 if a > j] 217s for k in __loop_range3: 217s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 217s continue 217s 217s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 217s 217s d2 = numpy.linalg.norm( v2) 217s 217s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 217s continue 217s 217s 217s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 217s 217s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 217s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 217s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 217s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 217s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 217s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 217s 217s 217s 217s 217s 217s 217s 217s 217s Target id: _cell.reciprocal_metric_tensor 217s Found explicit loop category alias: c for cell 217s Target id: _cell.reciprocal_vector_b 217s Found explicit loop category alias: c for cell 217s Target id: _atom_site.type_symbol 217s Target id: _atom_site_aniso.matrix_u 217s Found explicit loop category alias: a for atom_site_aniso 217s Target id: _exptl_crystal_face.hkl 217s Found explicit loop category alias: f for exptl_crystal_face 217s Target id: _atom_type.number_in_cell 217s Found explicit loop category alias: t for atom_type 217s Target id: _refln.a_meas 217s Target id: _refln.form_factor_table 217s Found explicit loop category alias: r for refln 217s Target id: _cell.vector_a 217s Target id: _model_site.adp_eigen_system 217s Target id: geom_torsion 217s Syntax error at position 1410, line 139442 token =, value = 217s Surrounding text: .atom_site_label_1 = m1.label 217s .atom_site_label_2 *= m2.label 217s .atom_site_label_3 = m3.label 217s 217s Syntax error in method for geom_torsion; leaving as is 217s ("", 'SyntaxError()') 217s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 217s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 217s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 217s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 217s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 217s tok = call_errorfunc(self.errorfunc, errtoken, self) 217s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 217s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 217s r = errorfunc(token) 217s ^^^^^^^^^^^^^^^^ 217s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 217s raise SyntaxError 217s None 217s Target id: _atom_sites_cartn_transform.mat_21 217s Target id: _cell.reciprocal_angle_alpha 217s Found explicit loop category alias: c for cell 217s Target id: _refln.f_squared_calc 217s Target id: _space_group_symop.seitz_matrix 217s Target id: _atom_sites_cartn_transform.matrix 217s Target id: model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type 217s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 217s atomlist = list() 217s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_atom_site.label'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 217s 217s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 217s 217s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 217s 217s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 217s 217s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 217s 217s 217s molelist = list() 217s dmin = ciffile['_geom.bond_distance_min'] 217s m = 0 217s n = 0 217s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 217s if m1!=0: 217s continue 217s 217s m = drel_runtime.aug_add(m,1) 217s 217s n = drel_runtime.aug_add(n,1) 217s 217s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 217s 217s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 217s 217s while True: 217s connect = "no" 217s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 217s if m2!=m: 217s continue 217s 217s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 217s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 217s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_space_group_symop.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for ns in __loop_range2: 217s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 217s bxyz,tran = Closest( axyz,a2,ciffile) 217s 217s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 217s 217s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 217s 217s 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 }"] 217s 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 }"] 217s 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 }"] 217s 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 }'] 217s 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 }'] 217s 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 }"] 217s 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 }'] 217s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 217s def AtomType (s,ciffile): 217s m = len( s) 217s n = 1 217s 217s if m>1 and s[1] not in '0123456789': 217s n = 2 217s 217s 217s if m>2 and s[2] in '+-': 217s n = 3 217s 217s 217s if m>3 and s[3] in '+-': 217s n = 4 217s 217s 217s AtomType = s[0:n] 217s 217s 217s return AtomType 217s 217s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 217s def SymLat (s,ciffile): 217s if s[0]==' ': 217s v = StarList([5,5,5]) 217s 217s else: 217s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 217s 217s SymLat = numpy.subtract(v,5) 217s 217s 217s return SymLat 217s 217s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 217s def SymKey (s,ciffile): 217s if s=='.': 217s n = 1 217s 217s else: 217s n = int( s[0]) 217s 217s SymKey = n 217s 217s 217s return SymKey 217s 217s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 217s def Closest (v,w,ciffile): 217s d = numpy.subtract(v,w) 217s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 217s 217s Closest = list( [drel_runtime.drel_add(v,t),t]) 217s 217s 217s return Closest 217s 217s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 217s def SeitzFromJones (j,ciffile): 217s joneschrs = "123456xyz/,+- " 217s 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') 217s 217s axis = 0 217s 217s sign = 1 217s 217s inum = 0 217s 217s for i in range(0,numpy.subtract(len( j),1)+1,1): 217s c = j[i] 217s if c not in joneschrs: 217s print( 'illegal char in symmetry xyz') 217s 217s 217s if c==' ': 217s continue 217s 217s 217s if c==',': 217s axis = drel_runtime.aug_add(axis,1) 217s inum = 0 217s 217s sign = 1 217s 217s 217s elif c=='+': 217s sign = drel_runtime.drel_dot(+1,1) 217s 217s elif c=='-': 217s sign = drel_runtime.drel_dot(-1,1) 217s 217s elif c=='x': 217s s[axis,0] = sign 217s 217s elif c=='y': 217s s[axis,1] = sign 217s 217s elif c=='z': 217s s[axis,2] = sign 217s 217s else: 217s if inum==0: 217s m = int( c) 217s 217s if inum==1 and c!='/': 217s print( 'illegal num in symmetry xyz') 217s 217s 217s if inum==2: 217s n = int( c) 217s if n==5: 217s print( 'illegal translation in symmetry xyz') 217s 217s 217s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 217s 217s sign = 1 217s 217s 217s 217s inum = drel_runtime.aug_add(inum,1) 217s 217s 217s 217s 217s 217s SeitzFromJones = s 217s 217s 217s return SeitzFromJones 217s 217s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 217s def Symop (n,t,ciffile): 217s d = drel_runtime.drel_add(t,5) 217s 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])) 217s 217s 217s return Symop 217s 217s Set sub_subject to space_group_symop 217s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 217s def SymEquiv (c,x,ciffile): 217s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 217s 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)) 217s 217s 217s return SymEquiv 217s 217s demo_dic0.1.1 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 217s Doing full dictionary initialisation 217s Target id: _axis.vector[3] 217s Target id: _axis.offset_convention2 217s Target id: _diffrn_scan_axis.key 217s Target id: simple_data_axis 217s Set sub_subject to diffrn_scan 217s Set sub_subject to full_frame 217s Set sub_subject to diffrn_scan_simple 217s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 217s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_scan_array_data.scan_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 217s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 217s 217s frame_key = StarList([scan_id,one_frame_id]) 217s 217s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 217s 217s maxprec = 0 217s 217s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_array_structure_list.array_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 217s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 217s precedence = ciffile["_array_structure_list.precedence"][__pi2] 217s 217s maxprec = max( StarList([maxprec,precedence])) 217s 217s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range3 = range(len(ciffile[__pycitems[0]])) 217s for __pi3 in __loop_range3: 217s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 217s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 217s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 217s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 217s 217s 217s 217s 217s 217s 217s 217s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 217s __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')]}) 217s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 217s 217s 217s 217s 217s Target id: _scan_array_data.array_data 217s Found explicit loop category alias: sad for scan_array_data 217s Set sub_subject to diffrn_scan 217s Set sub_subject to diffrn_scan_frame 217s Set sub_subject to full_frame 217s Set sub_subject to array_data 217s Target id: _axis.vector_convention2 217s Target id: _diffrn_detector.number_of_elements 217s Found explicit loop category alias: dd for diffrn_detector 217s Target id: _simple_array_axis.offset_convention2 217s Found explicit loop category alias: saa for simple_array_axis 217s Target id: _array_structure_list.id 217s Target id: _full_frame.id 217s Target id: _diffrn_scan_frame.key 217s Target id: _diffrn_scan_simple.axis_id 217s Found explicit loop category alias: dss for diffrn_scan_simple 217s Target id: _diffrn_scan.frame_id_start 217s Found explicit loop category alias: ds for diffrn_scan 217s Target id: _axis.vector[2] 217s Target id: _full_frame.frame_id 217s Target id: diffrn_scan_simple_frames 217s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 217s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_scan_array_data.scan_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 217s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 217s __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)]]}) 217s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 217s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 217s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 217s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 217s __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))])]}) 217s 217s 217s 217s 217s Target id: _diffrn_scan.number_of_scanned_axes 217s Found explicit loop category alias: ds for diffrn_scan 217s Target id: scan_array_data 217s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 217s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 217s 217s 217s 217s Target id: _diffrn_data_frame.key 217s Found explicit loop category alias: ddf for diffrn_data_frame 217s Target id: _simple_array_axis.vector_convention2 217s Found explicit loop category alias: saa for simple_array_axis 217s Target id: _axis.vector[1] 217s Target id: simple_array_axis 217s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 217s seen_sets = list() 217s seen_axes = list() 217s coupled_sets = list() 217s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range1 = range(len(ciffile[__pycitems[0]])) 217s for __pi1 in __loop_range1: 217s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 217s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 217s 217s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 217s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 217s 217s else: 217s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 217s 217s 217s 217s coupled_axes = list() 217s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 217s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 217s 217s 217s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_axis.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 217s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 217s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 217s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 217s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 217s 217s 217s 217s 217s Target id: diffrn_scan_frame 217s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 217s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 217s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 217s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 217s 217s 217s 217s Target id: _diffrn_scan_simple_frames.id 217s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 217s Target id: _full_frame.scan_id 217s Target id: _array_structure_list_axis.id 217s Target id: _diffrn_detector_element.key 217s Target id: _diffrn_scan.number_of_detectors 217s Target id: _axis.key 217s Target id: _diffrn_data_frame.detector_element_key 217s Target id: _axis.vector 217s Target id: array_data 217s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 217s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 217s print('names in cat = %s' % repr(__pyallitems)) 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('names in cat -> %s' % repr(__pycitems)) 217s if len(__pycitems)==0: 217s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 217s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 217s print('After category creation, names in cat ->' + repr(__pycitems)) 217s 217s __loop_range2 = range(len(ciffile[__pycitems[0]])) 217s for __pi2 in __loop_range2: 217s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 217s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 217s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 217s 217s 217s 217s 217s Target id: _diffrn_detector_monolithic_element.key 217s Target id: _axis.offset 217s All recursive calls will set allow_defaults to False 217s Recursion watch: call stack: ['_diffrn_data_frame.key'] 217s Aliases for _diffrn_data_frame.key: [] 217s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 217s Using _full_frame.id to populate _diffrn_data_frame.key 217s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 217s Source dataname set: {'detector_element_id', 'id', 'frame_id', 'detector_element_key', 'scan_id', 'array_id', 'binary_id'} 217s Target dataname set: {'detector_element_id', 'key', 'details', 'center_units', 'detector_element_key', 'id', 'scan_id', 'array_section_id', 'center_fast', 'center_slow', 'array_id', 'detector_id', 'binary_id'} 217s Projecting through following datanames from full_frame to diffrn_data_frame{'detector_element_id', 'scan_id', 'array_id', 'binary_id'} 217s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 217s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 217s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 217s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 217s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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.binary_id': ['1', '2', '3', '4', '5']} 217s Adding _diffrn_data_frame.key, found pre-existing names: [] 217s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 217s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 217s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 217s 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']} 217s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key'] 217s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 217s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 217s 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', '_d.iffrn_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.detector_element_id']} 217s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 217s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 217s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 217s 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.detector_element_id', '_diffrn_data_frame.scan_id']} 217s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 217s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 217s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 217s 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.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 217s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id'] 217s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 217s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 219s 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.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 219s Fixing item order for ['_diffrn_data_frame.key'] 219s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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.binary_id': ['1', '2', '3', '4', '5']} 219s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 219s CIF_CORE3.0.06 is a DDLm dictionary 219s Import mode All applied to following frames 219s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 219s TEMPL_ATTR1.4.08 is a DDLm dictionary 219s Import mode All applied to following frames 219s [] 219s Loopable cats:[] 219s Expansion list:{} 219s Expansion cat/obj values: {} 219s Keys for categories{} 219s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 219s COM_VAL1.4.05 is a DDLm dictionary 219s Import mode All applied to following frames 219s [] 219s Loopable cats:[] 219s Expansion list:{} 219s Expansion cat/obj values: {} 219s Keys for categories{} 219s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 219s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 219s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 219s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 219s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 219s Doing full dictionary initialisation 219s Target id: _geom_bond.distance 219s Found explicit loop category alias: b for geom_bond 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: _atom_sites_cartn_transform.mat_23 219s Target id: _refln.d_spacing 219s Target id: _atom_sites_cartn_transform.mat_22 219s Target id: _model_site.type_symbol 219s Target id: _refln.b_calc 219s Target id: _cell.vector_b 219s Target id: _diffrn_orient_refln.hkl 219s Found explicit loop category alias: a for diffrn_orient_refln 219s Target id: _diffrn_reflns.limit_min 219s Found explicit loop category alias: t for diffrn_reflns 219s Target id: _cell.reciprocal_angle_gamma 219s Found explicit loop category alias: c for cell 219s Target id: _cell.vector_c 219s Target id: _atom_sites_cartn_transform.mat_13 219s Target id: _atom_sites_fract_transform.matrix 219s Found explicit loop category alias: a for atom_sites_fract_transform 219s Target id: _space_group.crystal_system 219s Target id: _refln.f_squared_meas 219s Target id: _refine_diff.density_min 219s Target id: _atom_type_scat.hi_ang_fox_coeffs 219s Found explicit loop category alias: t for atom_type_scat 219s Target id: atom_type 219s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 219s typelist = list() 219s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_atom_site.label'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 219s if type not in typelist: 219s typelist = drel_runtime.aug_append(typelist,type) 219s 219s 219s 219s for type in copy(typelist): 219s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 219s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 219s 219s 219s 219s Target id: _diffrn_orient_matrix.ubij 219s Found explicit loop category alias: o for diffrn_orient_matrix 219s Target id: _space_group_symop.rt 219s Target id: _model_site.radius_contact 219s Found explicit loop category alias: m for model_site 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_type 219s Target id: _space_group_symop.t 219s Target id: _atom_sites_cartn_transform.vector 219s Target id: _refln.f_meas 219s Target id: _atom_sites_cartn_transform.mat_31 219s Target id: _cell.atomic_mass 219s Target id: _refln.f_calc 219s Target id: _refln.intensity_calc 219s Target id: _space_group_symop.id 219s Target id: _atom_sites_fract_transform.vector 219s Found explicit loop category alias: t for atom_sites_fract_transform 219s Target id: _reflns.limit_max 219s Found explicit loop category alias: t for reflns 219s Target id: _cell.volume 219s Found explicit loop category alias: c for cell 219s Target id: _model_site.cartn_xyz 219s Found explicit loop category alias: m for model_site 219s Target id: _cell.reciprocal_orthogonal_matrix 219s Target id: _atom_site.tensor_beta 219s Found explicit loop category alias: a for atom_site 219s Target id: _refine_ls.r_factor_all 219s Target id: _exptl_crystal.density_diffrn 219s Target id: _atom_site.cartn_xyz 219s Found explicit loop category alias: a for atom_site 219s Target id: _atom_sites_cartn_transform.mat_33 219s Target id: _diffrn_reflns_transf_matrix.tij 219s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 219s Target id: _atom_site.fract_xyz 219s Found explicit loop category alias: a for atom_site 219s Target id: _cell.convert_uiso_to_uij 219s Found explicit loop category alias: c for cell 219s Target id: geom_contact 219s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 219s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_model_site.label'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for __pi1 in __loop_range1: 219s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 219s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 219s 219s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_model_site.label'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for __pi2 in __loop_range2: 219s if ciffile["_model_site.symop"][__pi2]!='1_555': 219s continue 219s 219s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 219s 219s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 219s 219s label = ciffile["_model_site.label"][__pi2] 219s 219s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_space_group_symop.id'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range3 = range(len(ciffile[__pycitems[0]])) 219s for ns in __loop_range3: 219s 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]) 219s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 219s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 219s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 219s tran = list( StarList([i,j,k])) 219s bxyz = drel_runtime.drel_add(axyz,tran) 219s 219s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 219s 219s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 219s 219s if dradc: 219s continue 219s 219s 219s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 219s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 219s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 219s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 219s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 219s 219s 219s 219s 219s 219s 219s 219s 219s 219s 219s 219s 219s Target id: _atom_site_aniso.type_symbol 219s Target id: _space_group.multiplicity 219s Target id: _atom_sites_cartn_transform.mat_11 219s Target id: _reflns_shell.d_res_limits 219s Found explicit loop category alias: s for reflns_shell 219s Target id: _cell_measurement_refln.hkl 219s Found explicit loop category alias: c for cell_measurement_refln 219s Target id: _cell.reciprocal_angle_beta 219s Found explicit loop category alias: c for cell 219s Target id: _refln.b_meas 219s Target id: _cell.orthogonal_matrix 219s Found explicit loop category alias: c for cell 219s Target id: _model_site.adp_matrix_beta 219s Found explicit loop category alias: m for model_site 219s Set sub_subject to atom_site 219s Set sub_subject to space_group_symop 219s Target id: _refln.hkl 219s Found explicit loop category alias: r for refln 219s Target id: _atom_type_scat.dispersion_real 219s Found explicit loop category alias: q for atom_type_scat 219s Target id: _geom_hbond.distance_ha 219s Found explicit loop category alias: g for geom_hbond 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: _display_colour.rgb 219s Found explicit loop category alias: c for display_colour 219s Target id: _cell.reciprocal_length_c 219s Target id: _refln.a_calc 219s Target id: _diffrn_reflns.limit_max 219s Found explicit loop category alias: t for diffrn_reflns 219s Target id: _cell.reciprocal_vector_a 219s Found explicit loop category alias: c for cell 219s Target id: _geom_hbond.distance_dh 219s Found explicit loop category alias: g for geom_hbond 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: _geom_angle.value 219s Found explicit loop category alias: a for geom_angle 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: geom_bond 219s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 219s dmin = ciffile['_geom.bond_distance_min'] 219s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_model_site.label'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range1 = range(len(ciffile[__pycitems[0]])) 219s for i in __loop_range1: 219s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 219s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('names in cat -> %s' % repr(__pycitems)) 219s if len(__pycitems)==0: 219s __pydummy = ciffile['_model_site.label'] 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 219s print('After category creation, names in cat ->' + repr(__pycitems)) 219s 219s __loop_range2 = range(len(ciffile[__pycitems[0]])) 219s for j in __loop_range2: 219s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 219s continue 219s 219s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 219s 219s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 219s continue 219s 219s 219s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 219s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 219s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 219s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 219s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 219s 219s 219s 219s 219s 219s 219s Target id: _geom_hbond.distance_da 219s Found explicit loop category alias: g for geom_hbond 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: _atom_type_scat.dispersion_imag 219s Found explicit loop category alias: q for atom_type_scat 219s Target id: _geom_contact.distance 219s Found explicit loop category alias: c for geom_contact 219s Found category used as item tag: subscribing 219s Set sub_subject to atom_site 219s Target id: geom_angle 219s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 219s dmin = ciffile['_geom.bond_distance_min'] 219s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 219s print('names in cat = %s' % repr(__pyallitems)) 219s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_model_site.label'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for i in __loop_range1: 220s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 220s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_model_site.label'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for j in __loop_range2: 220s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 220s continue 220s 220s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 220s 220s d1 = numpy.linalg.norm( v1) 220s 220s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 220s continue 220s 220s 220s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 220s 220s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_model_site.label'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range3 = range(len(ciffile[__pycitems[0]])) 220s __loop_range3 = [a for a in __loop_range3 if a > j] 220s for k in __loop_range3: 220s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 220s continue 220s 220s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 220s 220s d2 = numpy.linalg.norm( v2) 220s 220s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 220s continue 220s 220s 220s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 220s 220s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 220s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 220s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 220s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 220s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 220s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 220s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 220s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 220s 220s 220s 220s 220s 220s 220s 220s 220s Target id: _cell.reciprocal_metric_tensor 220s Found explicit loop category alias: c for cell 220s Target id: _cell.reciprocal_vector_b 220s Found explicit loop category alias: c for cell 220s Target id: _atom_site.type_symbol 220s Target id: _atom_site_aniso.matrix_u 220s Found explicit loop category alias: a for atom_site_aniso 220s Target id: _exptl_crystal_face.hkl 220s Found explicit loop category alias: f for exptl_crystal_face 220s Target id: _atom_type.number_in_cell 220s Found explicit loop category alias: t for atom_type 220s Target id: _refln.a_meas 220s Target id: _refln.form_factor_table 220s Found explicit loop category alias: r for refln 220s Target id: _cell.vector_a 220s Target id: _model_site.adp_eigen_system 220s Target id: geom_torsion 220s Syntax error at position 1410, line 146163 token =, value = 220s Surrounding text: .atom_site_label_1 = m1.label 220s .atom_site_label_2 *= m2.label 220s .atom_site_label_3 = m3.label 220s 220s Syntax error in method for geom_torsion; leaving as is 220s ("", 'SyntaxError()') 220s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 220s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 220s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 220s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 220s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 220s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 220s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 220s tok = call_errorfunc(self.errorfunc, errtoken, self) 220s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 220s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 220s r = errorfunc(token) 220s ^^^^^^^^^^^^^^^^ 220s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 220s raise SyntaxError 220s None 220s Target id: _atom_sites_cartn_transform.mat_21 220s Target id: _cell.reciprocal_angle_alpha 220s Found explicit loop category alias: c for cell 220s Target id: _refln.f_squared_calc 220s Target id: _space_group_symop.seitz_matrix 220s Target id: _atom_sites_cartn_transform.matrix 220s Target id: model_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_type 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_type 220s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 220s atomlist = list() 220s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_atom_site.label'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 220s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 220s 220s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 220s 220s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 220s 220s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 220s 220s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 220s 220s 220s molelist = list() 220s dmin = ciffile['_geom.bond_distance_min'] 220s m = 0 220s n = 0 220s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 220s if m1!=0: 220s continue 220s 220s m = drel_runtime.aug_add(m,1) 220s 220s n = drel_runtime.aug_add(n,1) 220s 220s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 220s 220s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 220s 220s while True: 220s connect = "no" 220s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 220s if m2!=m: 220s continue 220s 220s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 220s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 220s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_space_group_symop.id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for ns in __loop_range2: 220s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 220s bxyz,tran = Closest( axyz,a2,ciffile) 220s 220s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 220s 220s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 220s 220s 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 }"] 220s 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 }"] 220s 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 }"] 220s 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 }'] 220s 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 }'] 220s 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 }"] 220s 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 }'] 220s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 220s def AtomType (s,ciffile): 220s m = len( s) 220s n = 1 220s 220s if m>1 and s[1] not in '0123456789': 220s n = 2 220s 220s 220s if m>2 and s[2] in '+-': 220s n = 3 220s 220s 220s if m>3 and s[3] in '+-': 220s n = 4 220s 220s 220s AtomType = s[0:n] 220s 220s 220s return AtomType 220s 220s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 220s def SymLat (s,ciffile): 220s if s[0]==' ': 220s v = StarList([5,5,5]) 220s 220s else: 220s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 220s 220s SymLat = numpy.subtract(v,5) 220s 220s 220s return SymLat 220s 220s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 220s def SymKey (s,ciffile): 220s if s=='.': 220s n = 1 220s 220s else: 220s n = int( s[0]) 220s 220s SymKey = n 220s 220s 220s return SymKey 220s 220s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 220s def Closest (v,w,ciffile): 220s d = numpy.subtract(v,w) 220s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 220s 220s Closest = list( [drel_runtime.drel_add(v,t),t]) 220s 220s 220s return Closest 220s 220s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 220s def SeitzFromJones (j,ciffile): 220s joneschrs = "123456xyz/,+- " 220s 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') 220s 220s axis = 0 220s 220s sign = 1 220s 220s inum = 0 220s 220s for i in range(0,numpy.subtract(len( j),1)+1,1): 220s c = j[i] 220s if c not in joneschrs: 220s print( 'illegal char in symmetry xyz') 220s 220s 220s if c==' ': 220s continue 220s 220s 220s if c==',': 220s axis = drel_runtime.aug_add(axis,1) 220s inum = 0 220s 220s sign = 1 220s 220s 220s elif c=='+': 220s sign = drel_runtime.drel_dot(+1,1) 220s 220s elif c=='-': 220s sign = drel_runtime.drel_dot(-1,1) 220s 220s elif c=='x': 220s s[axis,0] = sign 220s 220s elif c=='y': 220s s[axis,1] = sign 220s 220s elif c=='z': 220s s[axis,2] = sign 220s 220s else: 220s if inum==0: 220s m = int( c) 220s 220s if inum==1 and c!='/': 220s print( 'illegal num in symmetry xyz') 220s 220s 220s if inum==2: 220s n = int( c) 220s if n==5: 220s print( 'illegal translation in symmetry xyz') 220s 220s 220s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 220s 220s sign = 1 220s 220s 220s 220s inum = drel_runtime.aug_add(inum,1) 220s 220s 220s 220s 220s 220s SeitzFromJones = s 220s 220s 220s return SeitzFromJones 220s 220s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 220s def Symop (n,t,ciffile): 220s d = drel_runtime.drel_add(t,5) 220s 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])) 220s 220s 220s return Symop 220s 220s Set sub_subject to space_group_symop 220s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 220s def SymEquiv (c,x,ciffile): 220s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 220s 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)) 220s 220s 220s return SymEquiv 220s 220s demo_dic0.1.1 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 220s Doing full dictionary initialisation 220s Target id: _axis.vector[3] 220s Target id: _axis.offset_convention2 220s Target id: _diffrn_scan_axis.key 220s Target id: simple_data_axis 220s Set sub_subject to diffrn_scan 220s Set sub_subject to full_frame 220s Set sub_subject to diffrn_scan_simple 220s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 220s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_scan_array_data.scan_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 220s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 220s 220s frame_key = StarList([scan_id,one_frame_id]) 220s 220s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 220s 220s maxprec = 0 220s 220s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_array_structure_list.array_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for __pi2 in __loop_range2: 220s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 220s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 220s precedence = ciffile["_array_structure_list.precedence"][__pi2] 220s 220s maxprec = max( StarList([maxprec,precedence])) 220s 220s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range3 = range(len(ciffile[__pycitems[0]])) 220s for __pi3 in __loop_range3: 220s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 220s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 220s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 220s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 220s 220s 220s 220s 220s 220s 220s 220s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 220s __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')]}) 220s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 220s 220s 220s 220s 220s Target id: _scan_array_data.array_data 220s Found explicit loop category alias: sad for scan_array_data 220s Set sub_subject to diffrn_scan 220s Set sub_subject to diffrn_scan_frame 220s Set sub_subject to full_frame 220s Set sub_subject to array_data 220s Target id: _axis.vector_convention2 220s Target id: _diffrn_detector.number_of_elements 220s Found explicit loop category alias: dd for diffrn_detector 220s Target id: _simple_array_axis.offset_convention2 220s Found explicit loop category alias: saa for simple_array_axis 220s Target id: _array_structure_list.id 220s Target id: _full_frame.id 220s Target id: _diffrn_scan_frame.key 220s Target id: _diffrn_scan_simple.axis_id 220s Found explicit loop category alias: dss for diffrn_scan_simple 220s Target id: _diffrn_scan.frame_id_start 220s Found explicit loop category alias: ds for diffrn_scan 220s Target id: _axis.vector[2] 220s Target id: _full_frame.frame_id 220s Target id: diffrn_scan_simple_frames 220s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 220s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_scan_array_data.scan_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 220s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 220s __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)]]}) 220s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 220s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 220s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 220s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 220s __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))])]}) 220s 220s 220s 220s 220s Target id: _diffrn_scan.number_of_scanned_axes 220s Found explicit loop category alias: ds for diffrn_scan 220s Target id: scan_array_data 220s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 220s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 220s 220s 220s 220s Target id: _diffrn_data_frame.key 220s Found explicit loop category alias: ddf for diffrn_data_frame 220s Target id: _simple_array_axis.vector_convention2 220s Found explicit loop category alias: saa for simple_array_axis 220s Target id: _axis.vector[1] 220s Target id: simple_array_axis 220s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 220s seen_sets = list() 220s seen_axes = list() 220s coupled_sets = list() 220s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 220s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 220s 220s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 220s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 220s 220s else: 220s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 220s 220s 220s 220s coupled_axes = list() 220s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for __pi2 in __loop_range2: 220s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 220s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 220s 220s 220s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_axis.id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for __pi2 in __loop_range2: 220s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 220s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 220s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 220s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 220s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 220s 220s 220s 220s 220s Target id: diffrn_scan_frame 220s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 220s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 220s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 220s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 220s 220s 220s 220s Target id: _diffrn_scan_simple_frames.id 220s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 220s Target id: _full_frame.scan_id 220s Target id: _array_structure_list_axis.id 220s Target id: _diffrn_detector_element.key 220s Target id: _diffrn_scan.number_of_detectors 220s Target id: _axis.key 220s Target id: _diffrn_data_frame.detector_element_key 220s Target id: _axis.vector 220s Target id: array_data 220s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 220s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 220s print('names in cat = %s' % repr(__pyallitems)) 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('names in cat -> %s' % repr(__pycitems)) 220s if len(__pycitems)==0: 220s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 220s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 220s print('After category creation, names in cat ->' + repr(__pycitems)) 220s 220s __loop_range2 = range(len(ciffile[__pycitems[0]])) 220s for __pi2 in __loop_range2: 220s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 220s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 220s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 220s 220s 220s 220s 220s Target id: _diffrn_detector_monolithic_element.key 220s Target id: _axis.offset 220s All recursive calls will set allow_defaults to False 220s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 220s Aliases for _diffrn_data_frame.binary_id: [] 220s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 220s Using _full_frame.id to populate _diffrn_data_frame.key 220s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 220s Source dataname set: {'detector_element_id', 'id', 'frame_id', 'detector_element_key', 'scan_id', 'array_id', 'binary_id'} 220s Target dataname set: {'detector_element_id', 'key', 'details', 'center_units', 'detector_element_key', 'id', 'scan_id', 'array_section_id', 'center_fast', 'center_slow', 'array_id', 'detector_id', 'binary_id'} 220s Projecting through following datanames from full_frame to diffrn_data_frame{'detector_element_id', 'scan_id', 'array_id', 'binary_id'} 220s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 220s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 220s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 220s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 220s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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.binary_id': ['1', '2', '3', '4', '5']} 220s Adding _diffrn_data_frame.key, found pre-existing names: [] 220s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 220s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 220s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 220s 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']} 220s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key'] 220s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 220s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 220s 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.detector_element_id']} 220s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key'] 220s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 220s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 220s 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.detector_element_id', '_diffrn_data_frame.scan_id']} 220s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 220s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 220s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 220s 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.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 220s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id'] 220s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 220s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 222s 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.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']}. 222s Fixing item order for ['_diffrn_data_frame.key'] 222s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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.binary_id': ['1', '2', '3', '4', '5']} 222s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 222s CIF_CORE3.0.06 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 222s TEMPL_ATTR1.4.08 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 222s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 222s COM_VAL1.4.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 222s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 222s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 222s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 222s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 222s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 222s Doing full dictionary initialisation 222s Target id: _geom_bond.distance 222s Found explicit loop category alias: b for geom_bond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _atom_sites_cartn_transform.mat_23 222s Target id: _refln.d_spacing 222s Target id: _atom_sites_cartn_transform.mat_22 222s Target id: _model_site.type_symbol 222s Target id: _refln.b_calc 222s Target id: _cell.vector_b 222s Target id: _diffrn_orient_refln.hkl 222s Found explicit loop category alias: a for diffrn_orient_refln 222s Target id: _diffrn_reflns.limit_min 222s Found explicit loop category alias: t for diffrn_reflns 222s Target id: _cell.reciprocal_angle_gamma 222s Found explicit loop category alias: c for cell 222s Target id: _cell.vector_c 222s Target id: _atom_sites_cartn_transform.mat_13 222s Target id: _atom_sites_fract_transform.matrix 222s Found explicit loop category alias: a for atom_sites_fract_transform 222s Target id: _space_group.crystal_system 222s Target id: _refln.f_squared_meas 222s Target id: _refine_diff.density_min 222s Target id: _atom_type_scat.hi_ang_fox_coeffs 222s Found explicit loop category alias: t for atom_type_scat 222s Target id: atom_type 222s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 222s typelist = list() 222s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_atom_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 222s if type not in typelist: 222s typelist = drel_runtime.aug_append(typelist,type) 222s 222s 222s 222s for type in copy(typelist): 222s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 222s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 222s 222s 222s 222s Target id: _diffrn_orient_matrix.ubij 222s Found explicit loop category alias: o for diffrn_orient_matrix 222s Target id: _space_group_symop.rt 222s Target id: _model_site.radius_contact 222s Found explicit loop category alias: m for model_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s Target id: _space_group_symop.t 222s Target id: _atom_sites_cartn_transform.vector 222s Target id: _refln.f_meas 222s Target id: _atom_sites_cartn_transform.mat_31 222s Target id: _cell.atomic_mass 222s Target id: _refln.f_calc 222s Target id: _refln.intensity_calc 222s Target id: _space_group_symop.id 222s Target id: _atom_sites_fract_transform.vector 222s Found explicit loop category alias: t for atom_sites_fract_transform 222s Target id: _reflns.limit_max 222s Found explicit loop category alias: t for reflns 222s Target id: _cell.volume 222s Found explicit loop category alias: c for cell 222s Target id: _model_site.cartn_xyz 222s Found explicit loop category alias: m for model_site 222s Target id: _cell.reciprocal_orthogonal_matrix 222s Target id: _atom_site.tensor_beta 222s Found explicit loop category alias: a for atom_site 222s Target id: _refine_ls.r_factor_all 222s Target id: _exptl_crystal.density_diffrn 222s Target id: _atom_site.cartn_xyz 222s Found explicit loop category alias: a for atom_site 222s Target id: _atom_sites_cartn_transform.mat_33 222s Target id: _diffrn_reflns_transf_matrix.tij 222s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 222s Target id: _atom_site.fract_xyz 222s Found explicit loop category alias: a for atom_site 222s Target id: _cell.convert_uiso_to_uij 222s Found explicit loop category alias: c for cell 222s Target id: geom_contact 222s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 222s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 222s 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for __pi2 in __loop_range2: 222s if ciffile["_model_site.symop"][__pi2]!='1_555': 222s continue 222s 222s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 222s 222s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 222s 222s label = ciffile["_model_site.label"][__pi2] 222s 222s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_space_group_symop.id'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range3 = range(len(ciffile[__pycitems[0]])) 222s for ns in __loop_range3: 222s 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]) 222s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 222s tran = list( StarList([i,j,k])) 222s bxyz = drel_runtime.drel_add(axyz,tran) 222s 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 222s 222s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 222s 222s if dradc: 222s continue 222s 222s 222s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 222s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 222s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 222s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 222s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s 222s Target id: _atom_site_aniso.type_symbol 222s Target id: _space_group.multiplicity 222s Target id: _atom_sites_cartn_transform.mat_11 222s Target id: _reflns_shell.d_res_limits 222s Found explicit loop category alias: s for reflns_shell 222s Target id: _cell_measurement_refln.hkl 222s Found explicit loop category alias: c for cell_measurement_refln 222s Target id: _cell.reciprocal_angle_beta 222s Found explicit loop category alias: c for cell 222s Target id: _refln.b_meas 222s Target id: _cell.orthogonal_matrix 222s Found explicit loop category alias: c for cell 222s Target id: _model_site.adp_matrix_beta 222s Found explicit loop category alias: m for model_site 222s Set sub_subject to atom_site 222s Set sub_subject to space_group_symop 222s Target id: _refln.hkl 222s Found explicit loop category alias: r for refln 222s Target id: _atom_type_scat.dispersion_real 222s Found explicit loop category alias: q for atom_type_scat 222s Target id: _geom_hbond.distance_ha 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _display_colour.rgb 222s Found explicit loop category alias: c for display_colour 222s Target id: _cell.reciprocal_length_c 222s Target id: _refln.a_calc 222s Target id: _diffrn_reflns.limit_max 222s Found explicit loop category alias: t for diffrn_reflns 222s Target id: _cell.reciprocal_vector_a 222s Found explicit loop category alias: c for cell 222s Target id: _geom_hbond.distance_dh 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _geom_angle.value 222s Found explicit loop category alias: a for geom_angle 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: geom_bond 222s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 222s dmin = ciffile['_geom.bond_distance_min'] 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for i in __loop_range1: 222s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for j in __loop_range2: 222s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 222s continue 222s 222s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 222s 222s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 222s continue 222s 222s 222s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 222s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 222s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 222s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 222s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 222s 222s 222s 222s 222s 222s 222s Target id: _geom_hbond.distance_da 222s Found explicit loop category alias: g for geom_hbond 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: _atom_type_scat.dispersion_imag 222s Found explicit loop category alias: q for atom_type_scat 222s Target id: _geom_contact.distance 222s Found explicit loop category alias: c for geom_contact 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_site 222s Target id: geom_angle 222s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 222s dmin = ciffile['_geom.bond_distance_min'] 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for i in __loop_range1: 222s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for j in __loop_range2: 222s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 222s continue 222s 222s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 222s 222s d1 = numpy.linalg.norm( v1) 222s 222s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 222s continue 222s 222s 222s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 222s 222s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_model_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range3 = range(len(ciffile[__pycitems[0]])) 222s __loop_range3 = [a for a in __loop_range3 if a > j] 222s for k in __loop_range3: 222s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 222s continue 222s 222s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 222s 222s d2 = numpy.linalg.norm( v2) 222s 222s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 222s continue 222s 222s 222s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 222s 222s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 222s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 222s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 222s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 222s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 222s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 222s 222s 222s 222s 222s 222s 222s 222s 222s Target id: _cell.reciprocal_metric_tensor 222s Found explicit loop category alias: c for cell 222s Target id: _cell.reciprocal_vector_b 222s Found explicit loop category alias: c for cell 222s Target id: _atom_site.type_symbol 222s Target id: _atom_site_aniso.matrix_u 222s Found explicit loop category alias: a for atom_site_aniso 222s Target id: _exptl_crystal_face.hkl 222s Found explicit loop category alias: f for exptl_crystal_face 222s Target id: _atom_type.number_in_cell 222s Found explicit loop category alias: t for atom_type 222s Target id: _refln.a_meas 222s Target id: _refln.form_factor_table 222s Found explicit loop category alias: r for refln 222s Target id: _cell.vector_a 222s Target id: _model_site.adp_eigen_system 222s Target id: geom_torsion 222s Syntax error at position 1410, line 152884 token =, value = 222s Surrounding text: .atom_site_label_1 = m1.label 222s .atom_site_label_2 *= m2.label 222s .atom_site_label_3 = m3.label 222s 222s Syntax error in method for geom_torsion; leaving as is 222s ("", 'SyntaxError()') 222s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 222s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 222s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 222s tok = call_errorfunc(self.errorfunc, errtoken, self) 222s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 222s r = errorfunc(token) 222s ^^^^^^^^^^^^^^^^ 222s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 222s raise SyntaxError 222s None 222s Target id: _atom_sites_cartn_transform.mat_21 222s Target id: _cell.reciprocal_angle_alpha 222s Found explicit loop category alias: c for cell 222s Target id: _refln.f_squared_calc 222s Target id: _space_group_symop.seitz_matrix 222s Target id: _atom_sites_cartn_transform.matrix 222s Target id: model_site 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s Found category used as item tag: subscribing 222s Set sub_subject to atom_type 222s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 222s atomlist = list() 222s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_atom_site.label'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range1 = range(len(ciffile[__pycitems[0]])) 222s for __pi1 in __loop_range1: 222s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 222s 222s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 222s 222s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 222s 222s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 222s 222s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 222s 222s 222s molelist = list() 222s dmin = ciffile['_geom.bond_distance_min'] 222s m = 0 222s n = 0 222s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 222s if m1!=0: 222s continue 222s 222s m = drel_runtime.aug_add(m,1) 222s 222s n = drel_runtime.aug_add(n,1) 222s 222s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 222s 222s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 222s 222s while True: 222s connect = "no" 222s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 222s if m2!=m: 222s continue 222s 222s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 222s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 222s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 222s print('names in cat = %s' % repr(__pyallitems)) 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('names in cat -> %s' % repr(__pycitems)) 222s if len(__pycitems)==0: 222s __pydummy = ciffile['_space_group_symop.id'] 222s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 222s print('After category creation, names in cat ->' + repr(__pycitems)) 222s 222s __loop_range2 = range(len(ciffile[__pycitems[0]])) 222s for ns in __loop_range2: 222s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 222s bxyz,tran = Closest( axyz,a2,ciffile) 222s 222s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 222s 222s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 222s 222s 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 }"] 223s 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 }"] 223s 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 }"] 223s 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 }'] 223s 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 }'] 223s 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 }"] 223s 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 }'] 223s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 223s def AtomType (s,ciffile): 223s m = len( s) 223s n = 1 223s 223s if m>1 and s[1] not in '0123456789': 223s n = 2 223s 223s 223s if m>2 and s[2] in '+-': 223s n = 3 223s 223s 223s if m>3 and s[3] in '+-': 223s n = 4 223s 223s 223s AtomType = s[0:n] 223s 223s 223s return AtomType 223s 223s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 223s def SymLat (s,ciffile): 223s if s[0]==' ': 223s v = StarList([5,5,5]) 223s 223s else: 223s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 223s 223s SymLat = numpy.subtract(v,5) 223s 223s 223s return SymLat 223s 223s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 223s def SymKey (s,ciffile): 223s if s=='.': 223s n = 1 223s 223s else: 223s n = int( s[0]) 223s 223s SymKey = n 223s 223s 223s return SymKey 223s 223s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 223s def Closest (v,w,ciffile): 223s d = numpy.subtract(v,w) 223s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 223s 223s Closest = list( [drel_runtime.drel_add(v,t),t]) 223s 223s 223s return Closest 223s 223s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 223s def SeitzFromJones (j,ciffile): 223s joneschrs = "123456xyz/,+- " 223s 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') 223s 223s axis = 0 223s 223s sign = 1 223s 223s inum = 0 223s 223s for i in range(0,numpy.subtract(len( j),1)+1,1): 223s c = j[i] 223s if c not in joneschrs: 223s print( 'illegal char in symmetry xyz') 223s 223s 223s if c==' ': 223s continue 223s 223s 223s if c==',': 223s axis = drel_runtime.aug_add(axis,1) 223s inum = 0 223s 223s sign = 1 223s 223s 223s elif c=='+': 223s sign = drel_runtime.drel_dot(+1,1) 223s 223s elif c=='-': 223s sign = drel_runtime.drel_dot(-1,1) 223s 223s elif c=='x': 223s s[axis,0] = sign 223s 223s elif c=='y': 223s s[axis,1] = sign 223s 223s elif c=='z': 223s s[axis,2] = sign 223s 223s else: 223s if inum==0: 223s m = int( c) 223s 223s if inum==1 and c!='/': 223s print( 'illegal num in symmetry xyz') 223s 223s 223s if inum==2: 223s n = int( c) 223s if n==5: 223s print( 'illegal translation in symmetry xyz') 223s 223s 223s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 223s 223s sign = 1 223s 223s 223s 223s inum = drel_runtime.aug_add(inum,1) 223s 223s 223s 223s 223s 223s SeitzFromJones = s 223s 223s 223s return SeitzFromJones 223s 223s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 223s def Symop (n,t,ciffile): 223s d = drel_runtime.drel_add(t,5) 223s 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])) 223s 223s 223s return Symop 223s 223s Set sub_subject to space_group_symop 223s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 223s def SymEquiv (c,x,ciffile): 223s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 223s 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)) 223s 223s 223s return SymEquiv 223s 223s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 223s _chemical_formula.weight: is_value False provide_value False value '132.07' 223s _cell.length_a: is_value False provide_value False value '11.520(12)' 223s _cell.length_b: is_value False provide_value False value '11.210(11)' 223s _cell.length_c: is_value False provide_value False value '4.920(5)' 223s _cell.angle_alpha: is_value False provide_value False value '90.00000' 223s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 223s _cell.angle_gamma: is_value False provide_value False value '90.00000' 223s _cell.volume: is_value False provide_value False value '635.3' 223s _cell.formula_units_z: is_value False provide_value False value '4' 223s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 223s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 223s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 223s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 223s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 223s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 223s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 223s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 223s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 223s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 223s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 223s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 223s _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'] 223s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 223s _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'] 223s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _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)'] 223s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 223s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 223s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 223s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 223s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 223s 223s _chemical_formula.sum 'C7 H6 O3' 223s _chemical_formula.weight 132.07 223s _symmetry.cell_setting monoclinic 223s _symmetry.space_group_name_H_M P_1_21/a_1 223s _symmetry_space_group_name_Hall -p_2yab 223s loop_ 223s _symmetry_equiv.pos_as_xyz 223s '+x,+y,+z' 223s '1/2-x,1/2+y,-z' 223s '-x,-y,-z' 223s '1/2+x,1/2-y,+z' 223s _cell.length_a 11.520(12) 223s _cell.length_b 11.210(11) 223s _cell.length_c 4.920(5) 223s _cell.angle_alpha 90.00000 223s _cell.angle_beta 90.8331(5) 223s _cell.angle_gamma 90.00000 223s _cell.volume 635.3 223s _cell.formula_units_Z 4 223s _exptl_crystal.density_diffrn 1.444 223s _exptl_crystal.density_meas 1.234 223s _diffrn_radiation.type 'Cu K\a' 223s loop_ 223s _diffrn_radiation_wavelength.id 223s _diffrn_radiation_wavelength.value 223s lambda1 1.5418 223s loop_ 223s _atom_type.symbol 223s _atom_type.oxidation_number 223s _atom_type.atomic_mass 223s _atom_type.number_in_cell 223s O 0 15.999 12 223s C 0 12.011 28 223s H 0 1.008 24 223s loop_ 223s _atom_type_scat.symbol 223s _atom_type_scat.dispersion_real 223s _atom_type_scat.dispersion_imag 223s _atom_type_scat.source 223s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 223s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 223s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 223s loop_ 223s _atom_site.label 223s _atom_site.fract_x 223s _atom_site.fract_y 223s _atom_site.fract_z 223s _atom_site.U_iso_or_equiv 223s _atom_site.adp_type 223s _atom_site.occupancy 223s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 223s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 223s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 223s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 223s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 223s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 223s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 223s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 223s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 223s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 223s loop_ 223s _atom_site_aniso.label 223s _atom_site._aniso.U_11 223s _atom_site_aniso.U_22 223s _atom_site_aniso.U_33 223s _atom_site_aniso.U_12 223s _atom_site_aniso.U_13 223s _atom_site_aniso.U_23 223s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 223s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 223s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 223s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 223s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 223s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 223s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 223s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 223s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 223s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 223s loop_ 223s _model_site.id 223s _model_site.adp_eigen_system 223s [o1 1_555] ? 223s [o2 1_555] ? 223s loop_ 223s _refln.index_h 223s _refln.index_k 223s _refln.index_l 223s _refln.F_meas 223s _refln.F_calc_xtal 223s 0 0 3 26.557 23.993 223s 0 1 1 33.109 32.058 224s 1 1 1 9.008 6.604 224s CIF_CORE3.0.06 is a DDLm dictionary 224s Import mode All applied to following frames 224s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 224s TEMPL_ATTR1.4.08 is a DDLm dictionary 224s Import mode All applied to following frames 224s [] 224s Loopable cats:[] 224s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 224s COM_VAL1.4.05 is a DDLm dictionary 224s Import mode All applied to following frames 224s [] 224s Loopable cats:[] 224s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 224s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 224s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 225s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 225s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 225s Doing full dictionary initialisation 225s Target id: _geom_bond.distance 225s Found explicit loop category alias: b for geom_bond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _atom_sites_cartn_transform.mat_23 225s Target id: _refln.d_spacing 225s Target id: _atom_sites_cartn_transform.mat_22 225s Target id: _model_site.type_symbol 225s Target id: _refln.b_calc 225s Target id: _cell.vector_b 225s Target id: _diffrn_orient_refln.hkl 225s Found explicit loop category alias: a for diffrn_orient_refln 225s Target id: _diffrn_reflns.limit_min 225s Found explicit loop category alias: t for diffrn_reflns 225s Target id: _cell.reciprocal_angle_gamma 225s Found explicit loop category alias: c for cell 225s Target id: _cell.vector_c 225s Target id: _atom_sites_cartn_transform.mat_13 225s Target id: _atom_sites_fract_transform.matrix 225s Found explicit loop category alias: a for atom_sites_fract_transform 225s Target id: _space_group.crystal_system 225s Target id: _refln.f_squared_meas 225s Target id: _refine_diff.density_min 225s Target id: _atom_type_scat.hi_ang_fox_coeffs 225s Found explicit loop category alias: t for atom_type_scat 225s Target id: atom_type 225s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 225s typelist = list() 225s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_atom_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 225s if type not in typelist: 225s typelist = drel_runtime.aug_append(typelist,type) 225s 225s 225s 225s for type in copy(typelist): 225s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 225s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 225s 225s 225s 225s Target id: _diffrn_orient_matrix.ubij 225s Found explicit loop category alias: o for diffrn_orient_matrix 225s Target id: _space_group_symop.rt 225s Target id: _model_site.radius_contact 225s Found explicit loop category alias: m for model_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s Target id: _space_group_symop.t 225s Target id: _atom_sites_cartn_transform.vector 225s Target id: _refln.f_meas 225s Target id: _atom_sites_cartn_transform.mat_31 225s Target id: _cell.atomic_mass 225s Target id: _refln.f_calc 225s Target id: _refln.intensity_calc 225s Target id: _space_group_symop.id 225s Target id: _atom_sites_fract_transform.vector 225s Found explicit loop category alias: t for atom_sites_fract_transform 225s Target id: _reflns.limit_max 225s Found explicit loop category alias: t for reflns 225s Target id: _cell.volume 225s Found explicit loop category alias: c for cell 225s Target id: _model_site.cartn_xyz 225s Found explicit loop category alias: m for model_site 225s Target id: _cell.reciprocal_orthogonal_matrix 225s Target id: _atom_site.tensor_beta 225s Found explicit loop category alias: a for atom_site 225s Target id: _refine_ls.r_factor_all 225s Target id: _exptl_crystal.density_diffrn 225s Target id: _atom_site.cartn_xyz 225s Found explicit loop category alias: a for atom_site 225s Target id: _atom_sites_cartn_transform.mat_33 225s Target id: _diffrn_reflns_transf_matrix.tij 225s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 225s Target id: _atom_site.fract_xyz 225s Found explicit loop category alias: a for atom_site 225s Target id: _cell.convert_uiso_to_uij 225s Found explicit loop category alias: c for cell 225s Target id: geom_contact 225s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 225s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 225s 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for __pi2 in __loop_range2: 225s if ciffile["_model_site.symop"][__pi2]!='1_555': 225s continue 225s 225s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 225s 225s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 225s 225s label = ciffile["_model_site.label"][__pi2] 225s 225s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_space_group_symop.id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range3 = range(len(ciffile[__pycitems[0]])) 225s for ns in __loop_range3: 225s 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]) 225s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 225s tran = list( StarList([i,j,k])) 225s bxyz = drel_runtime.drel_add(axyz,tran) 225s 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 225s 225s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 225s 225s if dradc: 225s continue 225s 225s 225s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 225s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 225s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 225s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 225s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s 225s Target id: _atom_site_aniso.type_symbol 225s Target id: _space_group.multiplicity 225s Target id: _atom_sites_cartn_transform.mat_11 225s Target id: _reflns_shell.d_res_limits 225s Found explicit loop category alias: s for reflns_shell 225s Target id: _cell_measurement_refln.hkl 225s Found explicit loop category alias: c for cell_measurement_refln 225s Target id: _cell.reciprocal_angle_beta 225s Found explicit loop category alias: c for cell 225s Target id: _refln.b_meas 225s Target id: _cell.orthogonal_matrix 225s Found explicit loop category alias: c for cell 225s Target id: _model_site.adp_matrix_beta 225s Found explicit loop category alias: m for model_site 225s Set sub_subject to atom_site 225s Set sub_subject to space_group_symop 225s Target id: _refln.hkl 225s Found explicit loop category alias: r for refln 225s Target id: _atom_type_scat.dispersion_real 225s Found explicit loop category alias: q for atom_type_scat 225s Target id: _geom_hbond.distance_ha 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _display_colour.rgb 225s Found explicit loop category alias: c for display_colour 225s Target id: _cell.reciprocal_length_c 225s Target id: _refln.a_calc 225s Target id: _diffrn_reflns.limit_max 225s Found explicit loop category alias: t for diffrn_reflns 225s Target id: _cell.reciprocal_vector_a 225s Found explicit loop category alias: c for cell 225s Target id: _geom_hbond.distance_dh 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _geom_angle.value 225s Found explicit loop category alias: a for geom_angle 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: geom_bond 225s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 225s dmin = ciffile['_geom.bond_distance_min'] 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for i in __loop_range1: 225s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for j in __loop_range2: 225s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 225s continue 225s 225s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 225s 225s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 225s continue 225s 225s 225s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 225s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 225s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 225s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 225s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 225s 225s 225s 225s 225s 225s 225s Target id: _geom_hbond.distance_da 225s Found explicit loop category alias: g for geom_hbond 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: _atom_type_scat.dispersion_imag 225s Found explicit loop category alias: q for atom_type_scat 225s Target id: _geom_contact.distance 225s Found explicit loop category alias: c for geom_contact 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_site 225s Target id: geom_angle 225s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 225s dmin = ciffile['_geom.bond_distance_min'] 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for i in __loop_range1: 225s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for j in __loop_range2: 225s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 225s continue 225s 225s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 225s 225s d1 = numpy.linalg.norm( v1) 225s 225s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 225s continue 225s 225s 225s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 225s 225s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_model_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range3 = range(len(ciffile[__pycitems[0]])) 225s __loop_range3 = [a for a in __loop_range3 if a > j] 225s for k in __loop_range3: 225s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 225s continue 225s 225s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 225s 225s d2 = numpy.linalg.norm( v2) 225s 225s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 225s continue 225s 225s 225s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 225s 225s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 225s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 225s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 225s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 225s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 225s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 225s 225s 225s 225s 225s 225s 225s 225s 225s Target id: _cell.reciprocal_metric_tensor 225s Found explicit loop category alias: c for cell 225s Target id: _cell.reciprocal_vector_b 225s Found explicit loop category alias: c for cell 225s Target id: _atom_site.type_symbol 225s Target id: _atom_site_aniso.matrix_u 225s Found explicit loop category alias: a for atom_site_aniso 225s Target id: _exptl_crystal_face.hkl 225s Found explicit loop category alias: f for exptl_crystal_face 225s Target id: _atom_type.number_in_cell 225s Found explicit loop category alias: t for atom_type 225s Target id: _refln.a_meas 225s Target id: _refln.form_factor_table 225s Found explicit loop category alias: r for refln 225s Target id: _cell.vector_a 225s Target id: _model_site.adp_eigen_system 225s Target id: geom_torsion 225s Syntax error at position 1410, line 158938 token =, value = 225s Surrounding text: .atom_site_label_1 = m1.label 225s .atom_site_label_2 *= m2.label 225s .atom_site_label_3 = m3.label 225s 225s Syntax error in method for geom_torsion; leaving as is 225s ("", 'SyntaxError()') 225s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 225s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 225s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 225s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 225s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 225s tok = call_errorfunc(self.errorfunc, errtoken, self) 225s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 225s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 225s r = errorfunc(token) 225s ^^^^^^^^^^^^^^^^ 225s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 225s raise SyntaxError 225s None 225s Target id: _atom_sites_cartn_transform.mat_21 225s Target id: _cell.reciprocal_angle_alpha 225s Found explicit loop category alias: c for cell 225s Target id: _refln.f_squared_calc 225s Target id: _space_group_symop.seitz_matrix 225s Target id: _atom_sites_cartn_transform.matrix 225s Target id: model_site 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s Found category used as item tag: subscribing 225s Set sub_subject to atom_type 225s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 225s atomlist = list() 225s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_atom_site.label'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 225s 225s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 225s 225s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 225s 225s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 225s 225s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 225s 225s 225s molelist = list() 225s dmin = ciffile['_geom.bond_distance_min'] 225s m = 0 225s n = 0 225s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 225s if m1!=0: 225s continue 225s 225s m = drel_runtime.aug_add(m,1) 225s 225s n = drel_runtime.aug_add(n,1) 225s 225s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 225s 225s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 225s 225s while True: 225s connect = "no" 225s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 225s if m2!=m: 225s continue 225s 225s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 225s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 225s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_space_group_symop.id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for ns in __loop_range2: 225s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 225s bxyz,tran = Closest( axyz,a2,ciffile) 225s 225s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 225s 225s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 225s 225s 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 }"] 225s 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 }"] 225s 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 }"] 225s 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 }'] 225s 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 }'] 225s 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 }"] 225s 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 }'] 225s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 225s def AtomType (s,ciffile): 225s m = len( s) 225s n = 1 225s 225s if m>1 and s[1] not in '0123456789': 225s n = 2 225s 225s 225s if m>2 and s[2] in '+-': 225s n = 3 225s 225s 225s if m>3 and s[3] in '+-': 225s n = 4 225s 225s 225s AtomType = s[0:n] 225s 225s 225s return AtomType 225s 225s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 225s def SymLat (s,ciffile): 225s if s[0]==' ': 225s v = StarList([5,5,5]) 225s 225s else: 225s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 225s 225s SymLat = numpy.subtract(v,5) 225s 225s 225s return SymLat 225s 225s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 225s def SymKey (s,ciffile): 225s if s=='.': 225s n = 1 225s 225s else: 225s n = int( s[0]) 225s 225s SymKey = n 225s 225s 225s return SymKey 225s 225s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 225s def Closest (v,w,ciffile): 225s d = numpy.subtract(v,w) 225s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 225s 225s Closest = list( [drel_runtime.drel_add(v,t),t]) 225s 225s 225s return Closest 225s 225s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 225s def SeitzFromJones (j,ciffile): 225s joneschrs = "123456xyz/,+- " 225s 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') 225s 225s axis = 0 225s 225s sign = 1 225s 225s inum = 0 225s 225s for i in range(0,numpy.subtract(len( j),1)+1,1): 225s c = j[i] 225s if c not in joneschrs: 225s print( 'illegal char in symmetry xyz') 225s 225s 225s if c==' ': 225s continue 225s 225s 225s if c==',': 225s axis = drel_runtime.aug_add(axis,1) 225s inum = 0 225s 225s sign = 1 225s 225s 225s elif c=='+': 225s sign = drel_runtime.drel_dot(+1,1) 225s 225s elif c=='-': 225s sign = drel_runtime.drel_dot(-1,1) 225s 225s elif c=='x': 225s s[axis,0] = sign 225s 225s elif c=='y': 225s s[axis,1] = sign 225s 225s elif c=='z': 225s s[axis,2] = sign 225s 225s else: 225s if inum==0: 225s m = int( c) 225s 225s if inum==1 and c!='/': 225s print( 'illegal num in symmetry xyz') 225s 225s 225s if inum==2: 225s n = int( c) 225s if n==5: 225s print( 'illegal translation in symmetry xyz') 225s 225s 225s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 225s 225s sign = 1 225s 225s 225s 225s inum = drel_runtime.aug_add(inum,1) 225s 225s 225s 225s 225s 225s SeitzFromJones = s 225s 225s 225s return SeitzFromJones 225s 225s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 225s def Symop (n,t,ciffile): 225s d = drel_runtime.drel_add(t,5) 225s 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])) 225s 225s 225s return Symop 225s 225s Set sub_subject to space_group_symop 225s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 225s def SymEquiv (c,x,ciffile): 225s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 225s 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)) 225s 225s 225s return SymEquiv 225s 225s demo_dic0.1.1 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 225s Doing full dictionary initialisation 225s Target id: _axis.vector[3] 225s Target id: _axis.offset_convention2 225s Target id: _diffrn_scan_axis.key 225s Target id: simple_data_axis 225s Set sub_subject to diffrn_scan 225s Set sub_subject to full_frame 225s Set sub_subject to diffrn_scan_simple 225s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 225s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_scan_array_data.scan_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 225s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 225s 225s frame_key = StarList([scan_id,one_frame_id]) 225s 225s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 225s 225s maxprec = 0 225s 225s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_array_structure_list.array_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for __pi2 in __loop_range2: 225s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 225s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 225s precedence = ciffile["_array_structure_list.precedence"][__pi2] 225s 225s maxprec = max( StarList([maxprec,precedence])) 225s 225s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range3 = range(len(ciffile[__pycitems[0]])) 225s for __pi3 in __loop_range3: 225s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 225s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 225s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 225s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 225s 225s 225s 225s 225s 225s 225s 225s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 225s __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')]}) 225s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 225s 225s 225s 225s 225s Target id: _scan_array_data.array_data 225s Found explicit loop category alias: sad for scan_array_data 225s Set sub_subject to diffrn_scan 225s Set sub_subject to diffrn_scan_frame 225s Set sub_subject to full_frame 225s Set sub_subject to array_data 225s Target id: _axis.vector_convention2 225s Target id: _diffrn_detector.number_of_elements 225s Found explicit loop category alias: dd for diffrn_detector 225s Target id: _simple_array_axis.offset_convention2 225s Found explicit loop category alias: saa for simple_array_axis 225s Target id: _array_structure_list.id 225s Target id: _full_frame.id 225s Target id: _diffrn_scan_frame.key 225s Target id: _diffrn_scan_simple.axis_id 225s Found explicit loop category alias: dss for diffrn_scan_simple 225s Target id: _diffrn_scan.frame_id_start 225s Found explicit loop category alias: ds for diffrn_scan 225s Target id: _axis.vector[2] 225s Target id: _full_frame.frame_id 225s Target id: diffrn_scan_simple_frames 225s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 225s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_scan_array_data.scan_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 225s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 225s __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)]]}) 225s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 225s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 225s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 225s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 225s __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))])]}) 225s 225s 225s 225s 225s Target id: _diffrn_scan.number_of_scanned_axes 225s Found explicit loop category alias: ds for diffrn_scan 225s Target id: scan_array_data 225s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 225s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 225s 225s 225s 225s Target id: _diffrn_data_frame.key 225s Found explicit loop category alias: ddf for diffrn_data_frame 225s Target id: _simple_array_axis.vector_convention2 225s Found explicit loop category alias: saa for simple_array_axis 225s Target id: _axis.vector[1] 225s Target id: simple_array_axis 225s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 225s seen_sets = list() 225s seen_axes = list() 225s coupled_sets = list() 225s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range1 = range(len(ciffile[__pycitems[0]])) 225s for __pi1 in __loop_range1: 225s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 225s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 225s 225s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 225s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 225s 225s else: 225s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 225s 225s 225s 225s coupled_axes = list() 225s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for __pi2 in __loop_range2: 225s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 225s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 225s 225s 225s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 225s print('names in cat = %s' % repr(__pyallitems)) 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('names in cat -> %s' % repr(__pycitems)) 225s if len(__pycitems)==0: 225s __pydummy = ciffile['_axis.id'] 225s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 225s print('After category creation, names in cat ->' + repr(__pycitems)) 225s 225s __loop_range2 = range(len(ciffile[__pycitems[0]])) 225s for __pi2 in __loop_range2: 225s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 225s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 225s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 225s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 225s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 225s 225s 225s 226s 226s Target id: diffrn_scan_frame 226s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 226s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 226s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 226s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 226s 226s 226s 226s Target id: _diffrn_scan_simple_frames.id 226s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 226s Target id: _full_frame.scan_id 226s Target id: _array_structure_list_axis.id 226s Target id: _diffrn_detector_element.key 226s Target id: _diffrn_scan.number_of_detectors 226s Target id: _axis.key 226s Target id: _diffrn_data_frame.detector_element_key 226s Target id: _axis.vector 226s Target id: array_data 226s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 226s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 226s print('names in cat = %s' % repr(__pyallitems)) 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('names in cat -> %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 226s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 226s print('After category creation, names in cat ->' + repr(__pycitems)) 226s 226s __loop_range2 = range(len(ciffile[__pycitems[0]])) 226s for __pi2 in __loop_range2: 226s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 226s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 226s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 226s 226s 226s 226s 226s Target id: _diffrn_detector_monolithic_element.key 226s Target id: _axis.offset 226s All recursive calls will set allow_defaults to False 226s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 226s Aliases for _diffrn_detector_monolithic_element.key: [] 226s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 226s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 226s Aliases for _diffrn_detector_monolithic.id: [] 226s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 226s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 226s Aliases for _diffrn_detector.number_of_elements: [] 226s Executing function for _diffrn_detector.number_of_elements: 226s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 226s Function passed variables 'adscq210-sn457' 226s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units'} 226s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 226s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 226s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 226s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id'] 226s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 226s Turning [1] into string 226s 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']} 226s Set _diffrn_detector.number_of_elements to derived value [1] 226s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s Source dataname set: {'diffrn_id', 'gain_setting', 'id', 'description', 'make', 'layer_thickness', 'number_of_elements', 'number_of_axes'} 226s Target dataname set: {'id'} 226s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 226s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s 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']} 226s Fixing item order for ['_diffrn_detector_monolithic.id'] 226s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 226s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 226s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 226s Aliases for _diffrn_detector_element.key: [] 226s Executing function for _diffrn_detector_element.key: 226s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 226s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 226s Function passed variables 'element1' 'adscq210-sn457' 226s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 226s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 226s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 226s 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']} 226s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s Source dataname set: {'reference_center_slow', 'key', 'id', 'reference_center_fast', 'detector_id', 'reference_center_units'} 226s Target dataname set: {'id', 'detector_id', 'key'} 226s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 226s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 226s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 226s Source dataname set: {'id'} 226s Target dataname set: {'id', 'detector_id', 'key'} 226s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 226s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 226s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 226s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 226s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 226s 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']} 226s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 226s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 227s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 227s 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']} 227s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 227s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 227s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 227s 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']} 227s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 227s **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']} 227s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 227s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 227s p,q = ['ADSCQ210-SN457'] 227s [['element1', 'adscq210-sn457']] 227s CIF_CORE3.0.06 is a DDLm dictionary 227s Import mode All applied to following frames 227s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 227s TEMPL_ATTR1.4.08 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 227s COM_VAL1.4.05 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 227s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 227s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 227s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 228s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 228s Doing full dictionary initialisation 228s Target id: _geom_bond.distance 228s Found explicit loop category alias: b for geom_bond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _atom_sites_cartn_transform.mat_23 228s Target id: _refln.d_spacing 228s Target id: _atom_sites_cartn_transform.mat_22 228s Target id: _model_site.type_symbol 228s Target id: _refln.b_calc 228s Target id: _cell.vector_b 228s Target id: _diffrn_orient_refln.hkl 228s Found explicit loop category alias: a for diffrn_orient_refln 228s Target id: _diffrn_reflns.limit_min 228s Found explicit loop category alias: t for diffrn_reflns 228s Target id: _cell.reciprocal_angle_gamma 228s Found explicit loop category alias: c for cell 228s Target id: _cell.vector_c 228s Target id: _atom_sites_cartn_transform.mat_13 228s Target id: _atom_sites_fract_transform.matrix 228s Found explicit loop category alias: a for atom_sites_fract_transform 228s Target id: _space_group.crystal_system 228s Target id: _refln.f_squared_meas 228s Target id: _refine_diff.density_min 228s Target id: _atom_type_scat.hi_ang_fox_coeffs 228s Found explicit loop category alias: t for atom_type_scat 228s Target id: atom_type 228s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 228s typelist = list() 228s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_atom_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 228s if type not in typelist: 228s typelist = drel_runtime.aug_append(typelist,type) 228s 228s 228s 228s for type in copy(typelist): 228s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 228s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 228s 228s 228s 228s Target id: _diffrn_orient_matrix.ubij 228s Found explicit loop category alias: o for diffrn_orient_matrix 228s Target id: _space_group_symop.rt 228s Target id: _model_site.radius_contact 228s Found explicit loop category alias: m for model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s Target id: _space_group_symop.t 228s Target id: _atom_sites_cartn_transform.vector 228s Target id: _refln.f_meas 228s Target id: _atom_sites_cartn_transform.mat_31 228s Target id: _cell.atomic_mass 228s Target id: _refln.f_calc 228s Target id: _refln.intensity_calc 228s Target id: _space_group_symop.id 228s Target id: _atom_sites_fract_transform.vector 228s Found explicit loop category alias: t for atom_sites_fract_transform 228s Target id: _reflns.limit_max 228s Found explicit loop category alias: t for reflns 228s Target id: _cell.volume 228s Found explicit loop category alias: c for cell 228s Target id: _model_site.cartn_xyz 228s Found explicit loop category alias: m for model_site 228s Target id: _cell.reciprocal_orthogonal_matrix 228s Target id: _atom_site.tensor_beta 228s Found explicit loop category alias: a for atom_site 228s Target id: _refine_ls.r_factor_all 228s Target id: _exptl_crystal.density_diffrn 228s Target id: _atom_site.cartn_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _atom_sites_cartn_transform.mat_33 228s Target id: _diffrn_reflns_transf_matrix.tij 228s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 228s Target id: _atom_site.fract_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _cell.convert_uiso_to_uij 228s Found explicit loop category alias: c for cell 228s Target id: geom_contact 228s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 228s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 228s 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for __pi2 in __loop_range2: 228s if ciffile["_model_site.symop"][__pi2]!='1_555': 228s continue 228s 228s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 228s 228s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 228s 228s label = ciffile["_model_site.label"][__pi2] 228s 228s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_space_group_symop.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range3 = range(len(ciffile[__pycitems[0]])) 228s for ns in __loop_range3: 228s 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]) 228s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 228s tran = list( StarList([i,j,k])) 228s bxyz = drel_runtime.drel_add(axyz,tran) 228s 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 228s 228s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 228s 228s if dradc: 228s continue 228s 228s 228s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 228s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 228s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 228s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 228s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s 228s Target id: _atom_site_aniso.type_symbol 228s Target id: _space_group.multiplicity 228s Target id: _atom_sites_cartn_transform.mat_11 228s Target id: _reflns_shell.d_res_limits 228s Found explicit loop category alias: s for reflns_shell 228s Target id: _cell_measurement_refln.hkl 228s Found explicit loop category alias: c for cell_measurement_refln 228s Target id: _cell.reciprocal_angle_beta 228s Found explicit loop category alias: c for cell 228s Target id: _refln.b_meas 228s Target id: _cell.orthogonal_matrix 228s Found explicit loop category alias: c for cell 228s Target id: _model_site.adp_matrix_beta 228s Found explicit loop category alias: m for model_site 228s Set sub_subject to atom_site 228s Set sub_subject to space_group_symop 228s Target id: _refln.hkl 228s Found explicit loop category alias: r for refln 228s Target id: _atom_type_scat.dispersion_real 228s Found explicit loop category alias: q for atom_type_scat 228s Target id: _geom_hbond.distance_ha 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _display_colour.rgb 228s Found explicit loop category alias: c for display_colour 228s Target id: _cell.reciprocal_length_c 228s Target id: _refln.a_calc 228s Target id: _diffrn_reflns.limit_max 228s Found explicit loop category alias: t for diffrn_reflns 228s Target id: _cell.reciprocal_vector_a 228s Found explicit loop category alias: c for cell 228s Target id: _geom_hbond.distance_dh 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _geom_angle.value 228s Found explicit loop category alias: a for geom_angle 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: geom_bond 228s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 228s dmin = ciffile['_geom.bond_distance_min'] 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for i in __loop_range1: 228s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for j in __loop_range2: 228s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 228s continue 228s 228s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 228s 228s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 228s continue 228s 228s 228s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 228s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 228s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 228s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 228s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 228s 228s 228s 228s 228s 228s 228s Target id: _geom_hbond.distance_da 228s Found explicit loop category alias: g for geom_hbond 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _atom_type_scat.dispersion_imag 228s Found explicit loop category alias: q for atom_type_scat 228s Target id: _geom_contact.distance 228s Found explicit loop category alias: c for geom_contact 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: geom_angle 228s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 228s dmin = ciffile['_geom.bond_distance_min'] 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for i in __loop_range1: 228s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for j in __loop_range2: 228s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 228s continue 228s 228s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 228s 228s d1 = numpy.linalg.norm( v1) 228s 228s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 228s continue 228s 228s 228s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 228s 228s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_model_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range3 = range(len(ciffile[__pycitems[0]])) 228s __loop_range3 = [a for a in __loop_range3 if a > j] 228s for k in __loop_range3: 228s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 228s continue 228s 228s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 228s 228s d2 = numpy.linalg.norm( v2) 228s 228s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 228s continue 228s 228s 228s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 228s 228s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 228s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 228s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 228s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 228s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 228s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 228s 228s 228s 228s 228s 228s 228s 228s 228s Target id: _cell.reciprocal_metric_tensor 228s Found explicit loop category alias: c for cell 228s Target id: _cell.reciprocal_vector_b 228s Found explicit loop category alias: c for cell 228s Target id: _atom_site.type_symbol 228s Target id: _atom_site_aniso.matrix_u 228s Found explicit loop category alias: a for atom_site_aniso 228s Target id: _exptl_crystal_face.hkl 228s Found explicit loop category alias: f for exptl_crystal_face 228s Target id: _atom_type.number_in_cell 228s Found explicit loop category alias: t for atom_type 228s Target id: _refln.a_meas 228s Target id: _refln.form_factor_table 228s Found explicit loop category alias: r for refln 228s Target id: _cell.vector_a 228s Target id: _model_site.adp_eigen_system 228s Target id: geom_torsion 228s Syntax error at position 1410, line 165659 token =, value = 228s Surrounding text: .atom_site_label_1 = m1.label 228s .atom_site_label_2 *= m2.label 228s .atom_site_label_3 = m3.label 228s 228s Syntax error in method for geom_torsion; leaving as is 228s ("", 'SyntaxError()') 228s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 228s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 228s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 228s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 228s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 228s tok = call_errorfunc(self.errorfunc, errtoken, self) 228s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 228s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 228s r = errorfunc(token) 228s ^^^^^^^^^^^^^^^^ 228s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 228s raise SyntaxError 228s None 228s Target id: _atom_sites_cartn_transform.mat_21 228s Target id: _cell.reciprocal_angle_alpha 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_squared_calc 228s Target id: _space_group_symop.seitz_matrix 228s Target id: _atom_sites_cartn_transform.matrix 228s Target id: model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type 228s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 228s atomlist = list() 228s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_atom_site.label'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range1 = range(len(ciffile[__pycitems[0]])) 228s for __pi1 in __loop_range1: 228s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 228s 228s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 228s 228s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 228s 228s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 228s 228s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 228s 228s 228s molelist = list() 228s dmin = ciffile['_geom.bond_distance_min'] 228s m = 0 228s n = 0 228s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 228s if m1!=0: 228s continue 228s 228s m = drel_runtime.aug_add(m,1) 228s 228s n = drel_runtime.aug_add(n,1) 228s 228s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 228s 228s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 228s 228s while True: 228s connect = "no" 228s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 228s if m2!=m: 228s continue 228s 228s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 228s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 228s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 228s print('names in cat = %s' % repr(__pyallitems)) 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('names in cat -> %s' % repr(__pycitems)) 228s if len(__pycitems)==0: 228s __pydummy = ciffile['_space_group_symop.id'] 228s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 228s print('After category creation, names in cat ->' + repr(__pycitems)) 228s 228s __loop_range2 = range(len(ciffile[__pycitems[0]])) 228s for ns in __loop_range2: 228s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 228s bxyz,tran = Closest( axyz,a2,ciffile) 228s 228s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 228s 228s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 228s 228s 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 }"] 228s 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 }"] 228s 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 }"] 228s 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 }'] 228s 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 }'] 228s 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 }"] 228s 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 }'] 228s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 228s def AtomType (s,ciffile): 228s m = len( s) 228s n = 1 228s 228s if m>1 and s[1] not in '0123456789': 228s n = 2 228s 228s 228s if m>2 and s[2] in '+-': 228s n = 3 228s 228s 228s if m>3 and s[3] in '+-': 228s n = 4 228s 228s 228s AtomType = s[0:n] 228s 228s 228s return AtomType 228s 228s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 228s def SymLat (s,ciffile): 228s if s[0]==' ': 228s v = StarList([5,5,5]) 228s 228s else: 228s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 228s 228s SymLat = numpy.subtract(v,5) 228s 228s 228s return SymLat 228s 228s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 228s def SymKey (s,ciffile): 228s if s=='.': 228s n = 1 228s 228s else: 228s n = int( s[0]) 228s 228s SymKey = n 228s 228s 228s return SymKey 228s 228s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 228s def Closest (v,w,ciffile): 228s d = numpy.subtract(v,w) 228s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 228s 228s Closest = list( [drel_runtime.drel_add(v,t),t]) 228s 228s 228s return Closest 228s 228s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 228s def SeitzFromJones (j,ciffile): 228s joneschrs = "123456xyz/,+- " 228s 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') 228s 228s axis = 0 228s 228s sign = 1 228s 228s inum = 0 228s 228s for i in range(0,numpy.subtract(len( j),1)+1,1): 228s c = j[i] 228s if c not in joneschrs: 228s print( 'illegal char in symmetry xyz') 228s 228s 228s if c==' ': 228s continue 228s 228s 228s if c==',': 228s axis = drel_runtime.aug_add(axis,1) 228s inum = 0 228s 228s sign = 1 228s 228s 228s elif c=='+': 228s sign = drel_runtime.drel_dot(+1,1) 228s 228s elif c=='-': 228s sign = drel_runtime.drel_dot(-1,1) 228s 228s elif c=='x': 228s s[axis,0] = sign 228s 228s elif c=='y': 228s s[axis,1] = sign 228s 228s elif c=='z': 228s s[axis,2] = sign 228s 228s else: 228s if inum==0: 228s m = int( c) 228s 228s if inum==1 and c!='/': 228s print( 'illegal num in symmetry xyz') 228s 228s 228s if inum==2: 228s n = int( c) 228s if n==5: 228s print( 'illegal translation in symmetry xyz') 228s 228s 228s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 228s 228s sign = 1 228s 228s 228s 228s inum = drel_runtime.aug_add(inum,1) 228s 228s 228s 228s 228s 228s SeitzFromJones = s 228s 228s 228s return SeitzFromJones 230s . 230s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 230s def Symop (n,t,ciffile): 230s d = drel_runtime.drel_add(t,5) 230s 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])) 230s 230s 230s return Symop 230s 230s Set sub_subject to space_group_symop 230s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 230s def SymEquiv (c,x,ciffile): 230s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 230s 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)) 230s 230s 230s return SymEquiv 230s 230s CIF_CORE3.0.06 is a DDLm dictionary 230s Import mode All applied to following frames 230s ['_diffrn_reflns_transf_matrix.32', '_atom_sites_cartn_transform.mat_23', '_geom_contact.atom_site_label_2', '_diffrn_orient_matrix.ub_21', '_diffrn_reflns_transf_matrix.23', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_h', '_reflns.limit_h_min', '_atom_sites_cartn_transform.vec_3', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_31', '_cell.length_b', '_display_colour.hue', '_refln.index_h', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_5', '_diffrn_reflns_transf_matrix.33', '_atom_type.radius_bond', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_13', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_site_aniso.b_23', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_orient_refln.angle_omega', '_cell.length_a_su', '_atom_site_aniso.u_23', '_cell.angle_gamma_su', '_diffrn_reflns.limit_k_max', '_atom_type_scat.hi_ang_fox_c0', '_atom_site.label_component_1', '_cell.length_c_su', '_diffrn_orient_matrix.ub_32', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_y_su', '_atom_site_aniso.u_11', '_geom_angle.atom_site_label_1', '_model_site.display_colour', '_atom_site.fract_x', '_atom_type_scat.cromer_mann_b1', '_diffrn_standard_refln.index_l', '_atom_site.label_component_3', '_geom_hbond.site_symmetry_h', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_cartn_transform.mat_31', '_geom_contact.site_symmetry_1', '_cell.angle_beta_su', '_atom_site_aniso.u_22', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_space_group.name_schoenflies', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_a', '_refln.index_l', '_display_colour.blue', '_atom_site.cartn_y', '_atom_sites_fract_transform.mat_23', '_geom_angle.atom_site_label_3', '_atom_site_aniso.u_13_su', '_geom_bond.site_symmetry_2', '_atom_type.electron_count', '_cell_measurement_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_atom_site_aniso.b_33_su', '_atom_site.cartn_z_su', '_diffrn_orient_matrix.ub_11', '_atom_site_aniso.b_12', '_diffrn_refln.angle_psi', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_chi', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.31', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_fox_c3', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_22_su', '_diffrn_reflns.limit_l_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_fract_transform.mat_12', '_diffrn_reflns.limit_l_min', '_model_site.symop', '_reflns.limit_l_min', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.mat_33', '_geom_torsion.atom_site_label_1', '_geom_contact.site_symmetry_2', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.12', '_atom_site_aniso.u_23_su', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_a4', '_atom_site_aniso.b_12_su', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_torsion.site_symmetry_2', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.b_33', '_cell.angle_alpha', '_atom_type.display_colour', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.diffr_phi', '_geom_bond.site_symmetry_1', '_atom_site.fract_z', '_diffrn_refln.angle_omega', '_display_colour.red', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_l', '_atom_site_aniso.u_11_su', '_diffrn_reflns_transf_matrix.21', '_diffrn_reflns.limit_h_max', '_diffrn_orient_matrix.ub_33', '_reflns.limit_k_min', '_exptl_crystal_face.diffr_kappa', '_diffrn_standard_refln.index_k', '_atom_sites_fract_transform.mat_13', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_min', '_diffrn_reflns_transf_matrix.11', '_atom_site_aniso.u_12', '_refln.index_k', '_diffrn_orient_matrix.ub_31', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_l', '_cell_measurement_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_atom_site.cartn_x', '_geom_torsion.atom_site_label_2', '_diffrn_refln.counts_peak', '_geom_torsion.site_symmetry_1', '_display_colour.green', '_geom_angle.site_symmetry_3', '_atom_site_aniso.b_11', '_atom_sites_fract_transform.mat_11', '_cell.length_c', '_cell.angle_beta', '_reflns.limit_k_max', '_space_group.name_h-m_ref', '_diffrn_orient_refln.angle_phi', '_diffrn_reflns.limit_k_min', '_atom_site.fract_z_su', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_d', '_atom_sites_fract_transform.mat_21', '_geom_hbond.site_symmetry_a', '_diffrn_orient_refln.angle_psi', '_exptl_crystal_face.index_k', '_atom_site_aniso.b_23_su', '_diffrn_refln.counts_net', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.mat_21', '_diffrn_refln.angle_chi', '_diffrn_source.target', '_atom_site_aniso.u_13', '_geom_torsion.atom_site_label_4', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_h', '_diffrn_orient_refln.index_k', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_b2', '_cell.angle_alpha_su', '_atom_site_aniso.b_13', '_atom_site.label', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.counts_bg_1', '_diffrn_orient_matrix.ub_22', '_exptl_crystal_appearance.hue', '_atom_site.cartn_z', '_atom_sites_cartn_transform.vec_1', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_12', '_geom_angle.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_bond.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a3', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.13', '_cell.length_a', '_atom_type_scat.cromer_mann_b4', '_cell.length_b_su', '_atom_sites_fract_transform.mat_22', '_diffrn_refln.angle_phi', '_geom_contact.atom_site_label_1', '_atom_site.fract_y', '_geom_torsion.site_symmetry_4', '_diffrn_refln.angle_theta', '_geom_bond.atom_site_label_1', '_atom_site_aniso.b_22', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_atom_site.label_component_4', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_diffrn_refln.index_k', '_atom_site.cartn_x_su', '_atom_type.element_symbol', '_diffrn_orient_refln.angle_theta'] 230s TEMPL_ATTR1.4.08 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_attr.cif to cached dictionaries 230s COM_VAL1.4.05 is a DDLm dictionary 230s Import mode All applied to following frames 230s [] 230s Loopable cats:[] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{} 230s Added file:///tmp/autopkgtest.s6KAkc/build.dG7/src/dictionaries/templ_enum.cif to cached dictionaries 230s Loopable cats:['diffrn_scale_group', 'publ_contact_author', 'chemical_conn_bond', 'valence_ref', 'publ_author', 'space_group_symop', 'audit_link', 'atom_type', 'citation_author', 'atom_type_scat', 'diffrn_attenuator', 'journal_index', 'reflns_shell', 'publ_body', 'diffrn_reflns_class', 'geom_contact', 'display_colour', 'diffrn_orient_refln', 'citation_editor', 'cell_measurement_refln', 'geom_hbond', 'refine_ls_class', 'audit_author', 'chemical_conn_atom', 'citation', 'exptl_crystal_face', 'geom_bond', 'atom_site', 'space_group_generator', 'geom_angle', 'refln', 'diffrn_refln', 'geom_torsion', 'publ_manuscript_incl_extra', 'model_site', 'valence_param', 'diffrn_radiation_wavelength', 'audit_contact_author', 'diffrn_standard_refln', 'reflns_scale', 'space_group_wyckoff', 'reflns_class', 'atom_site_aniso'] 230s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 230s Expansion cat/obj values: {('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22']} 230s Keys for categories{'diffrn_scale_group': [['_diffrn_scale_group.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'valence_ref': [['_valence_ref.id']], 'publ_author': [['_publ_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'audit_link': [['_audit_link.block_code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'refine_ls_class': [['_refine_ls_class.code']], 'audit_author': [['_audit_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'model_site': [['_model_site.label', '_model_site.symop']], 'valence_param': [['_valence_param.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_class': [['_reflns_class.code']], 'atom_site_aniso': [['_atom_site_aniso.label']]} 230s Doing full dictionary initialisation 230s Target id: _geom_bond.distance 230s Found explicit loop category alias: b for geom_bond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _atom_sites_cartn_transform.mat_23 230s Target id: _refln.d_spacing 230s Target id: _atom_sites_cartn_transform.mat_22 230s Target id: _model_site.type_symbol 230s Target id: _refln.b_calc 230s Target id: _cell.vector_b 230s Target id: _diffrn_orient_refln.hkl 230s Found explicit loop category alias: a for diffrn_orient_refln 230s Target id: _diffrn_reflns.limit_min 230s Found explicit loop category alias: t for diffrn_reflns 230s Target id: _cell.reciprocal_angle_gamma 230s Found explicit loop category alias: c for cell 230s Target id: _cell.vector_c 230s Target id: _atom_sites_cartn_transform.mat_13 230s Target id: _atom_sites_fract_transform.matrix 230s Found explicit loop category alias: a for atom_sites_fract_transform 230s Target id: _space_group.crystal_system 230s Target id: _refln.f_squared_meas 230s Target id: _refine_diff.density_min 230s Target id: _atom_type_scat.hi_ang_fox_coeffs 230s Found explicit loop category alias: t for atom_type_scat 230s Target id: atom_type 230s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 230s typelist = list() 230s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_atom_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 230s if type not in typelist: 230s typelist = drel_runtime.aug_append(typelist,type) 230s 230s 230s 230s for type in copy(typelist): 230s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 230s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 230s 230s 230s 230s Target id: _diffrn_orient_matrix.ubij 230s Found explicit loop category alias: o for diffrn_orient_matrix 230s Target id: _space_group_symop.rt 230s Target id: _model_site.radius_contact 230s Found explicit loop category alias: m for model_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s Target id: _space_group_symop.t 230s Target id: _atom_sites_cartn_transform.vector 230s Target id: _refln.f_meas 230s Target id: _atom_sites_cartn_transform.mat_31 230s Target id: _cell.atomic_mass 230s Target id: _refln.f_calc 230s Target id: _refln.intensity_calc 230s Target id: _space_group_symop.id 230s Target id: _atom_sites_fract_transform.vector 230s Found explicit loop category alias: t for atom_sites_fract_transform 230s Target id: _reflns.limit_max 230s Found explicit loop category alias: t for reflns 230s Target id: _cell.volume 230s Found explicit loop category alias: c for cell 230s Target id: _model_site.cartn_xyz 230s Found explicit loop category alias: m for model_site 230s Target id: _cell.reciprocal_orthogonal_matrix 230s Target id: _atom_site.tensor_beta 230s Found explicit loop category alias: a for atom_site 230s Target id: _refine_ls.r_factor_all 230s Target id: _exptl_crystal.density_diffrn 230s Target id: _atom_site.cartn_xyz 230s Found explicit loop category alias: a for atom_site 230s Target id: _atom_sites_cartn_transform.mat_33 230s Target id: _diffrn_reflns_transf_matrix.tij 230s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 230s Target id: _atom_site.fract_xyz 230s Found explicit loop category alias: a for atom_site 230s Target id: _cell.convert_uiso_to_uij 230s Found explicit loop category alias: c for cell 230s Target id: geom_contact 230s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 230s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 230s 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for __pi2 in __loop_range2: 230s if ciffile["_model_site.symop"][__pi2]!='1_555': 230s continue 230s 230s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 230s 230s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 230s 230s label = ciffile["_model_site.label"][__pi2] 230s 230s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_space_group_symop.id'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range3 = range(len(ciffile[__pycitems[0]])) 230s for ns in __loop_range3: 230s 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]) 230s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 230s tran = list( StarList([i,j,k])) 230s bxyz = drel_runtime.drel_add(axyz,tran) 230s 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 230s 230s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 230s 230s if dradc: 230s continue 230s 230s 230s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 230s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 230s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 230s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 230s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s 230s Target id: _atom_site_aniso.type_symbol 230s Target id: _space_group.multiplicity 230s Target id: _atom_sites_cartn_transform.mat_11 230s Target id: _reflns_shell.d_res_limits 230s Found explicit loop category alias: s for reflns_shell 230s Target id: _cell_measurement_refln.hkl 230s Found explicit loop category alias: c for cell_measurement_refln 230s Target id: _cell.reciprocal_angle_beta 230s Found explicit loop category alias: c for cell 230s Target id: _refln.b_meas 230s Target id: _cell.orthogonal_matrix 230s Found explicit loop category alias: c for cell 230s Target id: _model_site.adp_matrix_beta 230s Found explicit loop category alias: m for model_site 230s Set sub_subject to atom_site 230s Set sub_subject to space_group_symop 230s Target id: _refln.hkl 230s Found explicit loop category alias: r for refln 230s Target id: _atom_type_scat.dispersion_real 230s Found explicit loop category alias: q for atom_type_scat 230s Target id: _geom_hbond.distance_ha 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _display_colour.rgb 230s Found explicit loop category alias: c for display_colour 230s Target id: _cell.reciprocal_length_c 230s Target id: _refln.a_calc 230s Target id: _diffrn_reflns.limit_max 230s Found explicit loop category alias: t for diffrn_reflns 230s Target id: _cell.reciprocal_vector_a 230s Found explicit loop category alias: c for cell 230s Target id: _geom_hbond.distance_dh 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _geom_angle.value 230s Found explicit loop category alias: a for geom_angle 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: geom_bond 230s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 230s dmin = ciffile['_geom.bond_distance_min'] 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for i in __loop_range1: 230s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for j in __loop_range2: 230s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 230s continue 230s 230s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 230s 230s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 230s continue 230s 230s 230s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 230s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 230s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 230s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 230s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 230s 230s 230s 230s 230s 230s 230s Target id: _geom_hbond.distance_da 230s Found explicit loop category alias: g for geom_hbond 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: _atom_type_scat.dispersion_imag 230s Found explicit loop category alias: q for atom_type_scat 230s Target id: _geom_contact.distance 230s Found explicit loop category alias: c for geom_contact 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_site 230s Target id: geom_angle 230s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 230s dmin = ciffile['_geom.bond_distance_min'] 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for i in __loop_range1: 230s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for j in __loop_range2: 230s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 230s continue 230s 230s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 230s 230s d1 = numpy.linalg.norm( v1) 230s 230s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 230s continue 230s 230s 230s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 230s 230s __pyallitems = {'_model_site.type_symbol', '_model_site.index', '_model_site.Cartn_xyz', '_model_site.radius_contact', '_model_site.symop', '_model_site.label', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.mole_index'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_model_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range3 = range(len(ciffile[__pycitems[0]])) 230s __loop_range3 = [a for a in __loop_range3 if a > j] 230s for k in __loop_range3: 230s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 230s continue 230s 230s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 230s 230s d2 = numpy.linalg.norm( v2) 230s 230s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 230s continue 230s 230s 230s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 230s 230s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 230s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 230s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 230s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 230s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 230s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 230s 230s 230s 230s 230s 230s 230s 230s 230s Target id: _cell.reciprocal_metric_tensor 230s Found explicit loop category alias: c for cell 230s Target id: _cell.reciprocal_vector_b 230s Found explicit loop category alias: c for cell 230s Target id: _atom_site.type_symbol 230s Target id: _atom_site_aniso.matrix_u 230s Found explicit loop category alias: a for atom_site_aniso 230s Target id: _exptl_crystal_face.hkl 230s Found explicit loop category alias: f for exptl_crystal_face 230s Target id: _atom_type.number_in_cell 230s Found explicit loop category alias: t for atom_type 230s Target id: _refln.a_meas 230s Target id: _refln.form_factor_table 230s Found explicit loop category alias: r for refln 230s Target id: _cell.vector_a 230s Target id: _model_site.adp_eigen_system 230s Target id: geom_torsion 230s Syntax error at position 1410, line 171713 token =, value = 230s Surrounding text: .atom_site_label_1 = m1.label 230s .atom_site_label_2 *= m2.label 230s .atom_site_label_3 = m3.label 230s 230s Syntax error in method for geom_torsion; leaving as is 230s ("", 'SyntaxError()') 230s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 230s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 230s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 230s tok = call_errorfunc(self.errorfunc, errtoken, self) 230s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 230s r = errorfunc(token) 230s ^^^^^^^^^^^^^^^^ 230s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 230s raise SyntaxError 230s None 230s Target id: _atom_sites_cartn_transform.mat_21 230s Target id: _cell.reciprocal_angle_alpha 230s Found explicit loop category alias: c for cell 230s Target id: _refln.f_squared_calc 230s Target id: _space_group_symop.seitz_matrix 230s Target id: _atom_sites_cartn_transform.matrix 230s Target id: model_site 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s Found category used as item tag: subscribing 230s Set sub_subject to atom_type 230s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 230s atomlist = list() 230s __pyallitems = {'_atom_site.refinement_flags_adp', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site.fract_z', '_atom_site.refinement_flags', '_atom_site.occupancy_su', '_atom_site_aniso.B_23_su', '_atom_site.description', '_atom_site.Cartn_x_su', '_atom_site.Cartn_x', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.constraints', '_atom_site_aniso.B_12_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_5', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_flag', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_23', '_atom_site_aniso.U_22', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_12', '_atom_site.fract_z_su', '_atom_site.Cartn_y', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.site_symmetry_multiplicity', '_atom_site.restraints', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_33', '_atom_site_aniso.U_23_su', '_atom_site.fract_y_su', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.ratio', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site.Cartn_y_su', '_atom_site.label_component_0', '_atom_site.fract_x_su', '_atom_site.label_component_6', '_atom_site_aniso.U_33_su', '_atom_site.attached_hydrogens', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22_su'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_atom_site.label'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range1 = range(len(ciffile[__pycitems[0]])) 230s for __pi1 in __loop_range1: 230s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 230s 230s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 230s 230s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 230s 230s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 230s 230s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 230s 230s 230s molelist = list() 230s dmin = ciffile['_geom.bond_distance_min'] 230s m = 0 230s n = 0 230s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 230s if m1!=0: 230s continue 230s 230s m = drel_runtime.aug_add(m,1) 230s 230s n = drel_runtime.aug_add(n,1) 230s 230s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 230s 230s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 230s 230s while True: 230s connect = "no" 230s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 230s if m2!=m: 230s continue 230s 230s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 230s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 230s __pyallitems = {'_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.RT', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.T'} 230s print('names in cat = %s' % repr(__pyallitems)) 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('names in cat -> %s' % repr(__pycitems)) 230s if len(__pycitems)==0: 230s __pydummy = ciffile['_space_group_symop.id'] 230s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 230s print('After category creation, names in cat ->' + repr(__pycitems)) 230s 230s __loop_range2 = range(len(ciffile[__pycitems[0]])) 230s for ns in __loop_range2: 230s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 230s bxyz,tran = Closest( axyz,a2,ciffile) 230s 230s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 230s 230s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 230s 230s 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 }"] 230s 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 }"] 230s 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 }"] 230s 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 }'] 230s 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 }'] 230s 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 }"] 230s 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 }'] 230s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 230s def AtomType (s,ciffile): 230s m = len( s) 230s n = 1 230s 230s if m>1 and s[1] not in '0123456789': 230s n = 2 230s 230s 230s if m>2 and s[2] in '+-': 230s n = 3 230s 230s 230s if m>3 and s[3] in '+-': 230s n = 4 230s 230s 230s AtomType = s[0:n] 230s 230s 230s return AtomType 230s 230s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 230s def SymLat (s,ciffile): 230s if s[0]==' ': 230s v = StarList([5,5,5]) 230s 230s else: 230s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 230s 230s SymLat = numpy.subtract(v,5) 230s 230s 230s return SymLat 230s 230s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 230s def SymKey (s,ciffile): 230s if s=='.': 230s n = 1 230s 230s else: 230s n = int( s[0]) 230s 230s SymKey = n 230s 230s 230s return SymKey 230s 230s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 230s def Closest (v,w,ciffile): 230s d = numpy.subtract(v,w) 230s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 230s 230s Closest = list( [drel_runtime.drel_add(v,t),t]) 230s 230s 230s return Closest 230s 230s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 230s def SeitzFromJones (j,ciffile): 230s joneschrs = "123456xyz/,+- " 230s 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') 230s 230s axis = 0 230s 230s sign = 1 230s 230s inum = 0 230s 230s for i in range(0,numpy.subtract(len( j),1)+1,1): 230s c = j[i] 230s if c not in joneschrs: 230s print( 'illegal char in symmetry xyz') 230s 230s 230s if c==' ': 230s continue 230s 230s 230s if c==',': 230s axis = drel_runtime.aug_add(axis,1) 230s inum = 0 230s 230s sign = 1 230s 230s 230s elif c=='+': 230s sign = drel_runtime.drel_dot(+1,1) 230s 230s elif c=='-': 230s sign = drel_runtime.drel_dot(-1,1) 230s 230s elif c=='x': 230s s[axis,0] = sign 230s 230s elif c=='y': 230s s[axis,1] = sign 230s 230s elif c=='z': 230s s[axis,2] = sign 230s 230s else: 230s if inum==0: 230s m = int( c) 230s 230s if inum==1 and c!='/': 230s print( 'illegal num in symmetry xyz') 230s 230s 230s if inum==2: 230s n = int( c) 230s if n==5: 230s print( 'illegal translation in symmetry xyz') 230s 230s 230s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 230s 230s sign = 1 230s 230s 230s 230s inum = drel_runtime.aug_add(inum,1) 230s 230s 230s 230s 230s 230s SeitzFromJones = s 230s 230s 230s return SeitzFromJones 231s 231s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 231s def Symop (n,t,ciffile): 231s d = drel_runtime.drel_add(t,5) 231s 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])) 231s 231s 231s return Symop 231s 231s Set sub_subject to space_group_symop 231s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 231s def SymEquiv (c,x,ciffile): 231s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 231s 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)) 231s 231s 231s return SymEquiv 231s 231s demo_dic0.1.1 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:['simple_data_axis', 'diffrn_detector_monolithic', 'detector_axis', 'diffrn_scan_simple', 'diffrn_detector_monolithic_element', 'diffrn_scan', 'full_frame', 'diffrn_radiation', 'array_structure', 'diffrn_data_frame', 'diffrn_detector_element', 'array_structure_list_section', 'diffrn_detector', 'diffrn_refln', 'diffrn_scan_frame_axis', 'array_structure_list', 'array_structure_list_axis', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'scan_array_data', 'goniometer_axis', 'diffrn_radiation_wavelength', 'simple_array_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'axis', 'diffrn_measurement', 'diffrn_scan_frame', 'array_element_size', 'array_intensities', 'array_data'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan': [['_diffrn_scan.id']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure': [['_array_structure.id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], '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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'simple_array_axis': [['_detector_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_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_intensities': [['_array_intensities.binary_id']], 'array_data': [['_array_data.binary_id']]} 231s Doing full dictionary initialisation 231s Target id: _axis.vector[3] 231s Target id: _axis.offset_convention2 231s Target id: _diffrn_scan_axis.key 231s Target id: simple_data_axis 231s Set sub_subject to diffrn_scan 231s Set sub_subject to full_frame 231s Set sub_subject to diffrn_scan_simple 231s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 231s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_scan_array_data.scan_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 231s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 231s 231s frame_key = StarList([scan_id,one_frame_id]) 231s 231s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 231s 231s maxprec = 0 231s 231s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.dimension', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_array_structure_list.array_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 231s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 231s precedence = ciffile["_array_structure_list.precedence"][__pi2] 231s 231s maxprec = max( StarList([maxprec,precedence])) 231s 231s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range3 = range(len(ciffile[__pycitems[0]])) 231s for __pi3 in __loop_range3: 231s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 231s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 231s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 231s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 231s 231s 231s 231s 231s 231s 231s 231s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 231s __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')]}) 231s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 231s 231s 231s 231s 231s Target id: _scan_array_data.array_data 231s Found explicit loop category alias: sad for scan_array_data 231s Set sub_subject to diffrn_scan 231s Set sub_subject to diffrn_scan_frame 231s Set sub_subject to full_frame 231s Set sub_subject to array_data 231s Target id: _axis.vector_convention2 231s Target id: _diffrn_detector.number_of_elements 231s Found explicit loop category alias: dd for diffrn_detector 231s Target id: _simple_array_axis.offset_convention2 231s Found explicit loop category alias: saa for simple_array_axis 231s Target id: _array_structure_list.id 231s Target id: _full_frame.id 231s Target id: _diffrn_scan_frame.key 231s Target id: _diffrn_scan_simple.axis_id 231s Found explicit loop category alias: dss for diffrn_scan_simple 231s Target id: _diffrn_scan.frame_id_start 231s Found explicit loop category alias: ds for diffrn_scan 231s Target id: _axis.vector[2] 231s Target id: _full_frame.frame_id 231s Target id: diffrn_scan_simple_frames 231s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 231s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_scan_array_data.scan_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 231s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 231s __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)]]}) 231s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 231s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 231s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 231s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 231s __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))])]}) 231s 231s 231s 231s 231s Target id: _diffrn_scan.number_of_scanned_axes 231s Found explicit loop category alias: ds for diffrn_scan 231s Target id: scan_array_data 231s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 231s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 231s 231s 231s 231s Target id: _diffrn_data_frame.key 231s Found explicit loop category alias: ddf for diffrn_data_frame 231s Target id: _simple_array_axis.vector_convention2 231s Found explicit loop category alias: saa for simple_array_axis 231s Target id: _axis.vector[1] 231s Target id: simple_array_axis 231s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 231s seen_sets = list() 231s seen_axes = list() 231s coupled_sets = list() 231s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range1 = range(len(ciffile[__pycitems[0]])) 231s for __pi1 in __loop_range1: 231s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 231s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 231s 231s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 231s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 231s 231s else: 231s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 231s 231s 231s 231s coupled_axes = list() 231s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.axis_set_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 231s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 231s 231s 231s __pyallitems = {'_axis.vector[3]', '_axis.vector[1]', '_axis.equipment_component', '_axis.id', '_axis.key', '_axis.offset_convention2', '_axis.offset[2]', '_axis.offset[1]', '_axis.system', '_axis.type', '_axis.rotation', '_axis.depends_on', '_axis.rotation_axis', '_axis.offset[3]', '_axis.vector[2]', '_axis.vector_convention2', '_axis.vector', '_axis.equipment', '_axis.offset'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_axis.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 231s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 231s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 231s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 231s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 231s 231s 231s 231s 231s Target id: diffrn_scan_frame 231s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 231s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 231s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 231s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 231s 231s 231s 231s Target id: _diffrn_scan_simple_frames.id 231s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 231s Target id: _full_frame.scan_id 231s Target id: _array_structure_list_axis.id 231s Target id: _diffrn_detector_element.key 231s Target id: _diffrn_scan.number_of_detectors 231s Target id: _axis.key 231s Target id: _diffrn_data_frame.detector_element_key 231s Target id: _axis.vector 231s Target id: array_data 231s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 231s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id'} 231s print('names in cat = %s' % repr(__pyallitems)) 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('names in cat -> %s' % repr(__pycitems)) 231s if len(__pycitems)==0: 231s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 231s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 231s print('After category creation, names in cat ->' + repr(__pycitems)) 231s 231s __loop_range2 = range(len(ciffile[__pycitems[0]])) 231s for __pi2 in __loop_range2: 231s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 231s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 231s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 231s 231s 231s 231s 231s Target id: _diffrn_detector_monolithic_element.key 231s Target id: _axis.offset 231s All recursive calls will set allow_defaults to False 231s Recursion watch: call stack: ['_detector_axis.id'] 231s Aliases for _detector_axis.id: [] 231s **Now constructing category detector_axis using DDLm attributes** 231s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 231s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 231s Aliases for _axis.key: [] 231s Executing function for _axis.key: 231s _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'] 231s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 231s Function passed variables 'goniometer_phi' 'goniometer' 231s Function passed variables 'source' 'source' 231s Function passed variables 'gravity' 'gravity' 231s Function passed variables 'detector_z' 'detector' 231s Function passed variables 'detector_y' 'detector' 231s Function passed variables 'detector_x' 'detector' 231s Function passed variables 'detector_pitch' 'detector' 231s Function passed variables 'element_x' 'detector' 231s Function passed variables 'element_y' 'detector' 231s Adding _axis.key, found pre-existing names: ['_axis.vector[3]', '_axis.offset[1]', '_axis.offset[3]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[2]', '_axis.type', '_axis.depends_on', '_axis.vector[1]'] 231s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 231s _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']] 231s 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']} 231s 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']] 231s Source dataname set: {'id', 'offset_1', 'rotation', 'rotation_axis', 'equipment', 'offset_convention2', 'vector_2', 'vector_convention2', 'key', 'depends_on', 'vector', 'equipment_component', 'offset_2', 'offset', 'vector_3', 'offset_3', 'type', 'vector_1', 'system'} 231s Target dataname set: {'type', 'vector_convention2', 'id', 'offset', 'vector'} 231s Projecting through following datanames from axis to detector_axis{'type', 'vector_convention2', 'offset', 'vector'} 231s _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']] 231s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 231s _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']] 231s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 231s Aliases for _axis.vector_convention2: [] 231s Executing function for _axis.vector_convention2: 231s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 231s Aliases for _axis.vector: [] 231s Executing function for _axis.vector: 231s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 231s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 231s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 231s Function passed variables 1.0 0.0 0.0 231s Function passed variables 0.0 0.0 1.0 231s Function passed variables 0.0 -1.0 0.0 231s Function passed variables 0.0 0.0 -1.0 231s Function passed variables 0.0 1.0 0.0 231s Function passed variables 1.0 0.0 0.0 231s Function passed variables 0.0 1.0 0.0 231s Function passed variables 1.0 0.0 0.0 231s Function passed variables 0.0 1.0 0.0 231s Adding _axis.vector, found pre-existing names: ['_axis.vector[3]', '_axis.offset[1]', '_axis.offset[3]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[2]', '_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.key'] 231s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 231s _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]] 231s 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']} 231s 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]] 231s Function passed variables [1.0, 0.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, 0.0, 1.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, 0.0, 1.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, -1.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, -1.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, 0.0, -1.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, 0.0, -1.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, 1.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [1.0, 0.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, 1.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [1.0, 0.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Function passed variables [0.0, 1.0, 0.0] 231s Multiply -1 and 1 231s Multiply -1 and 1 231s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 231s [ 0, 1, 0], 231s [ 0, 0, -1]]) 231s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector[3]', '_axis.offset[1]', '_axis.offset[3]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[2]', '_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.key', '_axis.vector'] 231s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 231s _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]] 231s 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']} 231s 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]] 231s _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']] 231s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 231s Aliases for _axis.offset: [] 231s Executing function for _axis.offset: 231s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 231s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 231s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables 0.0 0.0 0.0 231s Function passed variables -105.108 107.865 0.0 231s Function passed variables 0.0 0.0 0.0 231s Adding _axis.offset, found pre-existing names: ['_axis.vector[3]', '_axis.vector_convention2', '_axis.offset[1]', '_axis.offset[3]', '_axis.equipment', '_axis.id', '_axis.offset[2]', '_axis.vector[2]', '_axis.type', '_axis.depends_on', '_axis.vector[1]', '_axis.key', '_axis.vector'] 231s _axis.vector[3]: is_value False provide_value False value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 231s _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]] 231s 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']} 231s 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]] 231s _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']] 231s _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]] 231s Adding _detector_axis.id, found pre-existing names: [] 231s _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']] 231s _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']] 231s _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']] 231s 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']} 231s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id'] 231s _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']] 231s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 231s 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.type']} 231s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.type'] 231s _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']] 231s _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]] 231s 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.type', '_detector_axis.vector_convention2']} 231s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.type'] 231s _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]] 231s _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]] 232s 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.displ.acement_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.type', '_detector_axis.vector_convention2', '_detector_axis.offset']}..... 232s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.offset', '_detector_axis.type'] 232s _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]] 232s _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]] 232s 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.type', '_detector_axis.vector_convention2', '_detector_axis.offset', '_detector_axis.vector']} 232s Fixing item order for ['_detector_axis.id'] 232s **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.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_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.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]]} 232s 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']] 232s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set']........ 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s New name: _external_cat.junkjunk 233s New name: _some_other_cat.more_junk 233s 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'] 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.08 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s New name: _external_cat.junkjunk 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set']....../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 233s self.setUp() 233s ResourceWarning: Enable tracemalloc to get the object allocation traceback 233s ............../tmp/autopkgtest.s6KAkc/build.dG7/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 233s cif_as_text = open('tests/test.cif','r').read() 233s ResourceWarning: Enable tracemalloc to get the object allocation traceback 233s ... 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s New name: _description.junkjunk 233s Real name for new definition is _description.junkjunk 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s New name: _description.junkjunk 233s 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'] 233s Writing DDL_DIC, 233s All blocks output. 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s DDL_DIC3.11.05 is a DDLm dictionary 233s Loopable cats:['method', 'dictionary_valid', 'description_example', 'category_key', 'enumeration_default', 'dictionary_audit', 'alias', 'dictionary_xref', 'enumeration_set'] 233s Expansion list:{} 233s Expansion cat/obj values: {} 233s Keys for categories{'method': [['_method.purpose']], 'dictionary_valid': [['_dictionary_valid.application']], 'description_example': [['_description_example.case']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_audit': [['_dictionary_audit.version']], 'alias': [['_alias.definition_id']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']]} 233s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 233s WARNING: ValidCifFile will be removed in the next release. 233s anbf_novel1.0 is a DDL1 dictionary 233s 1 invalid items found 233s 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 233s Writing Testblock, 233s All blocks output. 233s Writing tough_one, 233s Found line folded string for prefixing... 233s All blocks output. 233s Found prefix CIF:> 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 233s All blocks output. 233s Writing Testblock, 234s All blocks output...6:17: Trying to find one of data_value_1, start_sc_line 234s > _item_3 [can_have_bracket_here_if_1.0] 234s > ^ 234s ....6:17: Trying to find one of data_value_1, start_sc_line 234s > _item_3 [can_have_bracket_here_if_1.0] 234s > ^ 234s ................................./tmp/autopkgtest.s6KAkc/build.dG7/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 234s open(self.testfile,"w").write(self.cf.WriteOut()) 234s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s ./tmp/autopkgtest.s6KAkc/build.dG7/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 234s open(self.testfile,"w").write(self.cf.WriteOut()) 234s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s ./tmp/autopkgtest.s6KAkc/build.dG7/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 234s open(self.testfile,"w").write(self.cf.WriteOut()) 234s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 234s > _item_1 ''' ''' ''' 234s > ^ 234s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 234s > _item_1 """ """ """ 234s > ^ 234s ./tmp/autopkgtest.s6KAkc/build.dG7/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 234s s = open("tests/cif_template.cif","r").read() 234s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 234s template_string = open(template_file).read() 234s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s .. 234s ---------------------------------------------------------------------- 234s Ran 182 tests in 99.398s 234s 234s OK (skipped=1, expected failures=2) 234s 234s Writing Testblock, 234s All blocks output. 234s Writing Test, 234s All blocks output. 234s 234s loop_ 234s _Item_Name_1 234s _item_name#2 234s _item_%$#3 234s 1 'hello' 15.462 234s 2 'good_bye' -99.34 234s 3 'a space' 10804 234s 4 '# 4' 0.0001 234s _non_loop_item 'Non loop string item' 234s _number_item 15.65 234s _planet 'Saturn' 234s _satellite 'Titan' 234s _rings 'True' 234s loop_ 234s _ck_1 234s _Ck_2 234s _stuff 234s '1' 'ho' 'Q' 234s '1' 'ho' 'W' 234s '1' 'ho' 'E' 234s '2' 'ho' 'R' 234s '2' 'ho' 'T' 234s '2' 'ho' 'Y' 234s '3' 'ho' 'U' 234s '3' 'ho' 'I' 234s '3' 'ho' 'O' 234s Compound keyed packet: ['2', 'b', 'Y'] 234s Keyed packet: [2, 'good_bye', -99.34] 234s Test pack: [1, 'hello', 15.462] 234s Test pack: [2, 'good_bye', -99.34] 234s Test pack: [3, 'a space', 10804] 234s Test pack: [4, '# 4', 0.0001] 234s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 234s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 234s Before packet removal 234s 234s loop_ 234s _Item_Name_1 234s _item_name#2 234s _item_%$#3 234s 1 'hello' 15.462 234s 2 'good_bye' -99.34 234s 3 'a space' 10804 234s 4 '# 4' 0.0001 234s _non_loop_item 'Non loop string item' 234s _number_item 15.65 234s _planet 'Saturn' 234s _satellite 'Titan' 234s _rings 'True' 234s loop_ 234s _ck_1 234s _Ck_2 234s _stuff 234s '1' 'r' 'Q' 234s '1' 'g' 'W' 234s '1' 'b' 'E' 234s '2' 'r' 'R' 234s '2' 'g' 'T' 234s '2' 'b' 'Y' 234s '3' 'r' 'U' 234s '3' 'g' 'I' 234s '3' 'b' 'O' 234s After packet 3 removal: 234s Keyed packet: [2, 'good_bye', -99.34] 234s Keyed packet: [4, '# 4', 0.0001] 234s After packet removal: 234s 234s loop_ 234s _Item_Name_1 234s _item_name#2 234s _item_%$#3 234s 1 'hello' 15.462 234s 2 'good_bye' -99.34 234s 4 '# 4' 0.0001 234s _non_loop_item 'Non loop string item' 234s _number_item 15.65 234s _planet 'Saturn' 234s _satellite 'Titan' 234s _rings 'True' 234s loop_ 234s _ck_1 234s _Ck_2 234s _stuff 234s '1' 'r' 'Q' 234s '1' 'g' 'W' 234s '1' 'b' 'E' 234s '2' 'r' 'R' 234s '2' 'g' 'T' 234s '2' 'b' 'Y' 234s '3' 'r' 'U' 234s '3' 'g' 'I' 234s '3' 'b' 'O' 234s Writing Toplevel, 234s All blocks output. 234s 234s ########################################################################## 234s # Crystallographic Information Format file 234s # Produced by PyCifRW module 234s # 234s # This is a CIF file. CIF has been adopted by the International 234s # Union of Crystallography as the standard for data archiving and 234s # transmission. 234s # 234s # For information on this file format, follow the CIF links at 234s # http://www.iucr.org 234s ########################################################################## 234s 234s data_Toplevel 234s 234s 234s save_1 234s 234s _s1_item1 b 234s 234s save_ 234s 234s 234s save_12 234s 234s _s12_item1 c 234s 234s save_ 234s 234s 234s save_13 234s 234s _s13_item1 d 234s 234s save_ 234s 234s 234s save_2 234s 234s _s2_item1 f 234s 234s save_ 234s 234s 234s save_21 234s 234s _s21_item1 g 234s 234s save_ 234s 234s 234s save_211 234s 234s _s211_item1 h 234s 234s save_ 234s 234s 234s save_212 234s 234s _s212_item1 i 234s 234s save_ 234s 234s 234s save_22 234s 234s _s22_item1 j 234s 234s save_ 234s 234s 234s save_toplevel 234s 234s _item_1 k 234s 234s save_ 234s 234s _item_1 a 234s _item_2 e 234s Writing testblock, 234s All blocks output. 234s Writing testblock, 234s All blocks output. 234s vector is ['1', '2', '3'] 234s Writing testblock, 234s All blocks output. 234s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 234s next end 1 234s next end 78 234s Start 11, last_end 1 234s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 234s Start 29, last_end 1 234s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 234s next end 1 234s next end 78 234s Start 11, last_end 1 234s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 234s Start 29, last_end 1 234s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 234s next end 1 234s next end 78 234s Start 11, last_end 1 234s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 234s Start 29, last_end 1 234s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 234s Writing test, 234s All blocks output. 234s autopkgtest [16:26:07]: test command1: -----------------------] 235s autopkgtest [16:26:08]: test command1: - - - - - - - - - - results - - - - - - - - - - 235s command1 PASS 236s autopkgtest [16:26:09]: test pybuild-autopkgtest: preparing testbed 239s Reading package lists... 239s Building dependency tree... 239s Reading state information... 240s Starting pkgProblemResolver with broken count: 0 240s Starting 2 pkgProblemResolver with broken count: 0 240s Done 240s The following additional packages will be installed: 240s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 240s cpp-14-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper debugedit 240s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 240s g++-14-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-14 240s gcc-14-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 240s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 240s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 240s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 240s libpython3-all-dev libpython3-dev libpython3.12-dev libstdc++-14-dev libtool 240s libtsan2 libubsan1 libxpm4 m4 noweb po-debconf pybuild-plugin-autopkgtest 240s python3-all python3-all-dev python3-dev python3-iniconfig python3-packaging 240s python3-pluggy python3-pytest python3.12-dev tex-common zlib1g-dev 240s Suggested packages: 240s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 240s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 240s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 240s gdb-aarch64-linux-gnu gettext-doc libasprintf-dev libgettextpo-dev 240s libstdc++-14-doc libtool-doc gfortran | fortran95-compiler gcj-jdk m4-doc 240s libmail-box-perl 240s Recommended packages: 240s libarchive-cpio-perl javascript-common libltdl-dev texlive 240s libmail-sendmail-perl 240s The following NEW packages will be installed: 240s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 240s cpp cpp-14 cpp-14-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper 240s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 240s g++-14-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-14 240s gcc-14-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 240s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 240s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 240s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 240s libpython3-all-dev libpython3-dev libpython3.12-dev libstdc++-14-dev libtool 240s libtsan2 libubsan1 libxpm4 m4 noweb po-debconf pybuild-plugin-autopkgtest 240s python3-all python3-all-dev python3-dev python3-iniconfig python3-packaging 240s python3-pluggy python3-pytest python3.12-dev tex-common zlib1g-dev 240s 0 upgraded, 65 newly installed, 0 to remove and 0 not upgraded. 240s Need to get 73.4 MB/73.4 MB of archives. 240s After this operation, 257 MB of additional disk space will be used. 240s Get:1 /tmp/autopkgtest.s6KAkc/2-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [800 B] 241s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 m4 arm64 1.4.19-4build1 [240 kB] 241s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 autoconf all 2.72-3 [382 kB] 241s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 autotools-dev all 20220109.1 [44.9 kB] 241s Get:5 http://ftpmaster.internal/ubuntu plucky/main arm64 automake all 1:1.16.5-1.3ubuntu1 [558 kB] 241s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 autopoint all 0.22.5-2 [616 kB] 241s Get:7 http://ftpmaster.internal/ubuntu plucky/main arm64 libisl23 arm64 0.27-1 [676 kB] 241s Get:8 http://ftpmaster.internal/ubuntu plucky/main arm64 libmpc3 arm64 1.3.1-1build2 [56.8 kB] 241s Get:9 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [10.6 MB] 241s Get:10 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14 arm64 14.2.0-8ubuntu1 [1028 B] 241s Get:11 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [5452 B] 241s Get:12 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp arm64 4:14.1.0-2ubuntu1 [22.5 kB] 241s Get:13 http://ftpmaster.internal/ubuntu plucky/main arm64 libcc1-0 arm64 14.2.0-8ubuntu1 [49.7 kB] 241s Get:14 http://ftpmaster.internal/ubuntu plucky/main arm64 libgomp1 arm64 14.2.0-8ubuntu1 [145 kB] 241s Get:15 http://ftpmaster.internal/ubuntu plucky/main arm64 libitm1 arm64 14.2.0-8ubuntu1 [27.8 kB] 241s Get:16 http://ftpmaster.internal/ubuntu plucky/main arm64 libasan8 arm64 14.2.0-8ubuntu1 [2893 kB] 241s Get:17 http://ftpmaster.internal/ubuntu plucky/main arm64 liblsan0 arm64 14.2.0-8ubuntu1 [1283 kB] 242s Get:18 http://ftpmaster.internal/ubuntu plucky/main arm64 libtsan2 arm64 14.2.0-8ubuntu1 [2686 kB] 242s Get:19 http://ftpmaster.internal/ubuntu plucky/main arm64 libubsan1 arm64 14.2.0-8ubuntu1 [1151 kB] 242s Get:20 http://ftpmaster.internal/ubuntu plucky/main arm64 libhwasan0 arm64 14.2.0-8ubuntu1 [1598 kB] 242s Get:21 http://ftpmaster.internal/ubuntu plucky/main arm64 libgcc-14-dev arm64 14.2.0-8ubuntu1 [2594 kB] 242s Get:22 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [20.9 MB] 242s Get:23 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14 arm64 14.2.0-8ubuntu1 [518 kB] 242s Get:24 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [1200 B] 242s Get:25 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc arm64 4:14.1.0-2ubuntu1 [4994 B] 242s Get:26 http://ftpmaster.internal/ubuntu plucky/main arm64 libstdc++-14-dev arm64 14.2.0-8ubuntu1 [2476 kB] 242s Get:27 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [12.1 MB] 243s Get:28 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14 arm64 14.2.0-8ubuntu1 [19.9 kB] 243s Get:29 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [958 B] 243s Get:30 http://ftpmaster.internal/ubuntu plucky/main arm64 g++ arm64 4:14.1.0-2ubuntu1 [1080 B] 243s Get:31 http://ftpmaster.internal/ubuntu plucky/main arm64 build-essential arm64 12.10ubuntu1 [4932 B] 243s Get:32 http://ftpmaster.internal/ubuntu plucky/main arm64 libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 243s Get:33 http://ftpmaster.internal/ubuntu plucky/main arm64 libtool all 2.4.7-7build1 [166 kB] 243s Get:34 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-autoreconf all 20 [16.1 kB] 243s Get:35 http://ftpmaster.internal/ubuntu plucky/main arm64 libarchive-zip-perl all 1.68-1 [90.2 kB] 243s Get:36 http://ftpmaster.internal/ubuntu plucky/main arm64 libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 243s Get:37 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-strip-nondeterminism all 1.14.0-1 [5058 B] 243s Get:38 http://ftpmaster.internal/ubuntu plucky/main arm64 debugedit arm64 1:5.1-1 [45.9 kB] 243s Get:39 http://ftpmaster.internal/ubuntu plucky/main arm64 dwz arm64 0.15-1build6 [113 kB] 243s Get:40 http://ftpmaster.internal/ubuntu plucky/main arm64 gettext arm64 0.22.5-2 [930 kB] 243s Get:41 http://ftpmaster.internal/ubuntu plucky/main arm64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 243s Get:42 http://ftpmaster.internal/ubuntu plucky/main arm64 po-debconf all 1.0.21+nmu1 [233 kB] 243s Get:43 http://ftpmaster.internal/ubuntu plucky/main arm64 debhelper all 13.20ubuntu1 [893 kB] 243s Get:44 http://ftpmaster.internal/ubuntu plucky/universe arm64 dh-python all 6.20241024 [112 kB] 243s Get:45 http://ftpmaster.internal/ubuntu plucky/main arm64 libxpm4 arm64 1:3.5.17-1build2 [35.1 kB] 243s Get:46 http://ftpmaster.internal/ubuntu plucky/universe arm64 iconx arm64 9.5.24a-2 [174 kB] 243s Get:47 http://ftpmaster.internal/ubuntu plucky/main arm64 libexpat1-dev arm64 2.6.2-2 [128 kB] 243s Get:48 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 243s Get:49 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 243s Get:50 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-sphinxdoc all 7.4.7-4 [158 kB] 243s Get:51 http://ftpmaster.internal/ubuntu plucky/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu1 [894 kB] 243s Get:52 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.12-dev arm64 3.12.7-3 [5565 kB] 243s Get:53 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3-dev arm64 3.12.6-0ubuntu1 [10.2 kB] 243s Get:54 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3-all-dev arm64 3.12.6-0ubuntu1 [916 B] 243s Get:55 http://ftpmaster.internal/ubuntu plucky/universe arm64 pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 243s Get:56 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-all arm64 3.12.6-0ubuntu1 [886 B] 243s Get:57 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.12-dev arm64 3.12.7-3 [505 kB] 243s Get:58 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-dev arm64 3.12.6-0ubuntu1 [26.7 kB] 243s Get:59 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-all-dev arm64 3.12.6-0ubuntu1 [908 B] 243s Get:60 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-iniconfig all 1.1.1-2 [6024 B] 243s Get:61 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-packaging all 24.1-1 [41.4 kB] 243s Get:62 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pluggy all 1.5.0-1 [21.0 kB] 243s Get:63 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pytest all 8.3.3-1 [251 kB] 243s Get:64 http://ftpmaster.internal/ubuntu plucky/universe arm64 tex-common all 6.18 [32.8 kB] 243s Get:65 http://ftpmaster.internal/ubuntu plucky/universe arm64 noweb arm64 2.13-1 [653 kB] 244s Fetched 73.4 MB in 3s (27.1 MB/s) 244s Selecting previously unselected package m4. 244s (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 ... 80894 files and directories currently installed.) 244s Preparing to unpack .../00-m4_1.4.19-4build1_arm64.deb ... 244s Unpacking m4 (1.4.19-4build1) ... 244s Selecting previously unselected package autoconf. 244s Preparing to unpack .../01-autoconf_2.72-3_all.deb ... 244s Unpacking autoconf (2.72-3) ... 244s Selecting previously unselected package autotools-dev. 244s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 244s Unpacking autotools-dev (20220109.1) ... 244s Selecting previously unselected package automake. 244s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 244s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 244s Selecting previously unselected package autopoint. 244s Preparing to unpack .../04-autopoint_0.22.5-2_all.deb ... 244s Unpacking autopoint (0.22.5-2) ... 244s Selecting previously unselected package libisl23:arm64. 244s Preparing to unpack .../05-libisl23_0.27-1_arm64.deb ... 244s Unpacking libisl23:arm64 (0.27-1) ... 244s Selecting previously unselected package libmpc3:arm64. 244s Preparing to unpack .../06-libmpc3_1.3.1-1build2_arm64.deb ... 244s Unpacking libmpc3:arm64 (1.3.1-1build2) ... 244s Selecting previously unselected package cpp-14-aarch64-linux-gnu. 244s Preparing to unpack .../07-cpp-14-aarch64-linux-gnu_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking cpp-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package cpp-14. 244s Preparing to unpack .../08-cpp-14_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package cpp-aarch64-linux-gnu. 244s Preparing to unpack .../09-cpp-aarch64-linux-gnu_4%3a14.1.0-2ubuntu1_arm64.deb ... 244s Unpacking cpp-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 244s Selecting previously unselected package cpp. 244s Preparing to unpack .../10-cpp_4%3a14.1.0-2ubuntu1_arm64.deb ... 244s Unpacking cpp (4:14.1.0-2ubuntu1) ... 244s Selecting previously unselected package libcc1-0:arm64. 244s Preparing to unpack .../11-libcc1-0_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking libcc1-0:arm64 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package libgomp1:arm64. 244s Preparing to unpack .../12-libgomp1_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking libgomp1:arm64 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package libitm1:arm64. 244s Preparing to unpack .../13-libitm1_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking libitm1:arm64 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package libasan8:arm64. 244s Preparing to unpack .../14-libasan8_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking libasan8:arm64 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package liblsan0:arm64. 244s Preparing to unpack .../15-liblsan0_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking liblsan0:arm64 (14.2.0-8ubuntu1) ... 244s Selecting previously unselected package libtsan2:arm64. 244s Preparing to unpack .../16-libtsan2_14.2.0-8ubuntu1_arm64.deb ... 244s Unpacking libtsan2:arm64 (14.2.0-8ubuntu1) ... 245s Selecting previously unselected package libubsan1:arm64. 245s Preparing to unpack .../17-libubsan1_14.2.0-8ubuntu1_arm64.deb ... 245s Unpacking libubsan1:arm64 (14.2.0-8ubuntu1) ... 245s Selecting previously unselected package libhwasan0:arm64. 245s Preparing to unpack .../18-libhwasan0_14.2.0-8ubuntu1_arm64.deb ... 245s Unpacking libhwasan0:arm64 (14.2.0-8ubuntu1) ... 245s Selecting previously 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Setting up autopkgtest-satdep (0) ... 249s Processing triggers for man-db (2.12.1-3) ... 250s Processing triggers for install-info (7.1.1-1) ... 250s Processing triggers for libc-bin (2.40-1ubuntu3) ... 254s (Reading database ... 83894 files and directories currently installed.) 254s Removing autopkgtest-satdep (0) ... 254s autopkgtest [16:26:27]: test pybuild-autopkgtest: pybuild-autopkgtest 254s autopkgtest [16:26:27]: test pybuild-autopkgtest: [----------------------- 255s pybuild-autopkgtest 255s I: pybuild base:311: cd /tmp/autopkgtest.s6KAkc/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 255s ============================= test session starts ============================== 255s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 255s cachedir: .pytest_cache 255s rootdir: /tmp/autopkgtest.s6KAkc/autopkgtest_tmp/build 255s plugins: typeguard-4.4.1 255s collecting ... collected 182 items 255s 255s 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TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 256s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 256s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 256s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 256s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 256s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 256s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 256s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 256s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 256s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 256s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 256s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 256s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 256s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 256s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 256s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 256s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 256s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 256s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 256s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 256s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 256s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 256s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 256s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 256s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 256s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 256s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 256s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 256s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 256s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 256s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 256s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 256s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 256s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 256s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 256s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 256s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 256s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 256s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 256s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 260s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 266s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 269s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 269s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 270s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 270s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 270s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 270s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 270s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 270s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 270s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 270s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 271s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 271s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 271s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 271s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 271s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 271s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 271s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 271s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 272s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 272s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 272s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 272s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 272s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 272s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 272s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 272s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 273s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 273s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 274s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 274s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 275s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 275s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 276s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 277s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 277s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 278s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 278s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 279s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 279s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 279s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 280s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 280s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 282s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 287s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 289s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 292s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 294s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 297s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 300s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 303s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 306s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 308s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 310s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 313s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 316s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 316s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 318s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 321s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 324s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 327s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 330s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 332s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 335s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 338s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 341s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 344s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 347s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 349s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 352s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 355s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 357s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 357s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 357s 357s =============================== warnings summary =============================== 357s TestPyCIFRW.py: 18 warnings 357s :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. 357s 357s TestPyCIFRW.py: 10196 warnings 357s /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. 357s return numpy.matrix(input_arg),True 357s 357s TestPyCIFRW.py: 4975 warnings 357s /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. 357s return matrix(data, dtype=dtype, copy=False) 357s 357s TestPyCIFRW.py: 20 warnings 357s :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. 357s 357s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 357s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 102.19s (0:01:42) ===== 358s autopkgtest [16:28:11]: test pybuild-autopkgtest: -----------------------] 359s autopkgtest [16:28:12]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 359s pybuild-autopkgtest PASS 359s autopkgtest [16:28:12]: @@@@@@@@@@@@@@@@@@@@ summary 359s command1 PASS 359s pybuild-autopkgtest PASS 372s nova [W] Skipping flock in bos03-arm64 372s Creating nova instance adt-plucky-arm64-pycifrw-20241114-162213-juju-7f2275-prod-proposed-migration-environment-15-436ce49b-577c-4b97-89b0-28fc738dee7e from image adt/ubuntu-plucky-arm64-server-20241114.img (UUID 4472f5f7-859f-4441-9e8e-9550fb35f210)...